Контактная информация
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профессор, д.б.н., к.ф-м.н, заведующий отделом биоинформатики, заведующий лабораторией структурно-функционального конструирования лекарств ИБМХ РАМН; профессор кафедры биохимии МБФ РГМУ
Сфера научных интересов 
Публикации
Prediction of the biological activity spectra of organic compounds using the PASS online web resource
Filimonov D.A., Lagunin A.A., Gloriozova T.A., Rudik A.V., Druzhilovskii D.S., Pogodin P.V., Poroikov V.V.
The freely accessible web resource PASS Online is presented. This resource is designed for the prediction of the biological activity spectra of organic compounds based on their structural formulas for more than 4000 types of biological activity with average accuracy above 95%...
Chemistry of Heterocyclic Compounds, 2014, 50 (3), 444-457.
Computer-aided design & discovery of protein-protein interaction inhibitors as agents for anti-HIV therapy
Veselovsky A.V., Zharkova M.S., Poroikov V.V., Nicklaus M.C.
Protein–protein interactions (PPI) are involved in most of the essential processes that occur
in organisms. In recent years, PPI have become the object of increasing attention in drug
discovery, particularly for anti-HIV drugs. Although the use of combinations of existing
drugs, termed highly...
SAR and QSAR in Environmental Research, 2014, 25 (6), 457-471
Metabolism sites prediction based on xenobiotics structural formulae and PASS prediction algorithm
Rudik A.V., Dmitriev A.V., Lagunin A.A., Filimonov D.A., Poroikov V.V.
A new ligand-based method for the prediction of sites of metabolism (SOMs) for xenobiotics has been developed on the basis of the LMNA (labeled multilevel neighborhoods of atom) descriptors and the PASS (prediction of activity spectra for substances) algorithm and applied to predict the SOMs of...
Journal of Chemical Information and Modeling, 2014, 54 (2), 498–507.
Revealing pharmacodynamics of medicinal plants using in silico approach: A case study with wet lab validation
Singh D., Gawande D., Singh T., Poroikov V., Goel R.K.
Exploration of therapeutic mechanism is an integral part of medicinal plant based drug
discovery for better understanding of pharmacological behavior of these agents. But,its study using conventional hit and trial wet laboratory experiments proves to be very tedious, time consuming and...
Computers in Biology and Medicine, 2014, 47 (1), 1-6
Prediction of protein post-translational modifications: main trends and methods
Sobolev B.N., Veselovsky A.V., Poroikov V.V.
The review summarizes main trends in the development of methods for the prediction of protein post-translational modifications (PTMs) by considering the three most common types of PTMs Ð phosphorylation, acetylation and
glycosylation. Considerable attention is given to general characteristics of...
Russian Chemical Reviews, 2014, 83 (2), 143–154.
Virtual screening for potential substances for the prophylaxis of HIV infection in libraries of commercially available organic compounds
Lagunin A.A., Filimonov D.A., Gloriozova T.A., Tarasova O.A., Zakharov A.V., Guasch L., Nicklaus M.C., Poroikov V.V.
The search for new substances for the treatment and prophylaxis of HIV-AIDS remains relevant despite advances in highly active antiretroviral therapy (HAART), both because of the appearance of resistance to existing agents and because of their side effects and toxicity. Preventing the spread of...
Pharmaceutical Chemistry Journal, 2013, 47 (7), 343-360.
DIGEP-Pred: web-service for in-silico prediction of drug-induced expression profiles based on structural formula
Lagunin A., Ivanov S., Rudik A., Filimonov D., Poroikov V.
Experimentally found gene expression profiles are used to solve different problems in зharmaceutical studies, such as drug repositioning, resistance, toxicity and drug–drug interactions. A special web service, DIGEP-Pred, for prediction of drug-induced changes of gene expression profiles based...
Bioinformatics, 2013, 29 (16): 2062-2063.
Виртуальный скрининг в библиотеках коммерчески доступных органических соединений потенциальных средств для профилактики ВИЧ-инфекции
Лагунин А.А., Филимонов Д.А., Глориозова Т.А., Тарасова О.А., Zakharov A.V., Guash-Pamies L., Nicklaus M.C., Поройков В.В.
Поиск новых средств для лечения и профилактики ВИЧ/СПИД остается актуальным, несмотря на достижения высокоактивной антиретровирусной терапии (ВААРТ), как из-за...
Химико-фармацевтический журнал, 2013, 47 (7) 3-21.
Computer modeling of blood brain barrier permeability for physiologically active compounds
Raevsky O.A., Solodova S.L., Lagunin A.A., Poroikov V.V.
The review considers the current level of computer modelling of the relationship between structure of organic compounds and drugs and their ability to penetrate the blood brain barrier (BBB). All descriptors that influence BBB permeability within classification and regression QSAR models have...
Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry, 2013, 7 (2), 95–107.
Computer search for molecular mechanisms of ulcerogenic action of non-steroidal anti-inflammatory drugs
Ivanov S.M., Lagunin A.A., Zakharov A.V., Filimonov D.A., Poroikov V.V.
Peptic ulcers are the most frequent side effect of therapy with nonsteroidal antiinflammatory
drugs (NSAIDs). Good experimental evidence exists that pathogenesis of peptic ulcers cannot be attributed only to inhibition of cyclooxygenases. The knowledge about other molecular mechanisms of drug...
Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry, 2013, 7 (1), 40–45.
Computer evaluation of drug interactions with P-glycoprotein
Lagunin A.A., Gloriozova T.A., Dmitriev A.V., Volgina N.E., Poroikov V.V.
The (Q)SAR models for evaluating the structure–property relationships, fi t for prediction of
drug interactions with P-glycoprotein as inhibitors or substrates, were constructed using PASS and GUSAR software. The models were constructed and validated on the basis of information on the structure...
Bulletin of Experimental Biology and Medicine, 2013, 154 (4), 521-524.
Структурно-функциональный анализ 1,2,5-бензоксадиазолов и их n-оксидов в качестве ингибиторов интегразы ВИЧ-1
Королев С.П., Кондрашина О.В., Дружиловский Д.С., Старосотников А.М., Дутов М.Д., Бастраков М.А., Далингер И.Л., Филимонов Д.А., Шевелев С.А., Поройков В.В., Агапкина Ю.Ю., Готтих М.Б.
Интеграза вируса иммунодефицита человека типа 1
(ВИЧ-1) считается одной из самых привлекательных
мишеней для разработки ингибиторов этого вируса.
В настоящей...
Acta Naturae, 2013, 5, № 1 (16) 75-85.
Ameliorative effect of Curcumin on seizure severity, depression like behavior, learning and memory deficit in post-pentylenetetrazole-kindled mice
Choudhary K.M., Mishra A., Poroikov V.V., Goel R.K.
Epilepsy is a chronic neurological disorder and generally associated with certain psychiatric comorbidities. Among several comorbidities depressive behavior and cognitive impairment has been reported to be most debilitating comorbidity associated with epilepsy. This study was envisaged to...
Eur. J. Pharmacol., 2013, 704 (1-3), 33-40.
Synthesis, computational and antimicrobial studies of new 1,4-naphthoquinone aminothiazole derivatives
Buchkevych I., Stasevych M., Chervetsova V., Musyanovych R., Novikov V., Poroikov V., Gloriozova T., Filimonov D., Zagoriy G., Ponomarenko M.
The synthesis of new aminothiazole derivatives on the basis of substituted 1,4-naphthoquinones was carried out by the interaction of 2-R-3,6-dichloro-7-acylamino-1,4-naphthoquinones and potassium thiocyanate, 3,6-dichloro-2,7-diacylamino-1,4-naphthoquinone and dithiocyanate, of...
Cheminė Technologija, 2012, Nr. 3 (61) 62-69.
Quantitative prediction of antitarget interaction profiles for chemical compounds
Zakharov A.V., Lagunin A.A., Filimonov D.A., Poroikov V.V.
The evaluation of possible interactions between chemical compounds and antitarget proteins is an important task of the research and development process. Here, we describe the development and validation of QSAR models for the prediction of antitarget end-points, created on the basis
of multilevel...
Chemical Research in Toxicology, 2012, 25 (11) 2378-2385.
Компьютерная оценка взаимодействия фармакологических веществ с P-гликопротеином
Лагунин А.А., Глориозова Т.А., Дмитриев А.В., Волгина Н.Е., Поройков В.В.
Р-гликопротеин (Pgp) является одним из основных АВС-транспортеров гематоэнцефалического барьера, осуществляющих выведение из мозга в кровоток различных...
Бюллетень экспериментальной биологии и медицины, 2012,...
OpenTox Predictive Toxicology Framework: toxicological ontology and semantic media wiki-based OpenToxipedia
Tcheremenskaia O., Benigni R., Nikolova I., Jeliazkova N., Escher S.E., Grimm H., Baier T., Poroikov V., Lagunin A., Rautenberg M., Hardy B.
Background: The OpenTox Framework, developed by the partners in the OpenTox project (http://www.opentox.org), aims at providing a unified access to toxicity data, predictive models and validation procedures. Interoperability of resources is achieved
using a common information model, based on the...
J. Biomed. Semantics., 2012, 3 (Suppl.1): S7.
Компьютерный прогноз взаимодействия фениндиона с цитохромами Р450 как метод оптимизации антикоагулянтной терапии больных с фибрилляцией предсердий
Выдрина Н.Д., Третьяков А.Ю., Сычев Д.А., Поройков В.В., Дмитриев А.В., Грищенко А.А., Захарченко С.П., Шиленок В.Н., Леухин И.Н., Дмитриев В.А., Кукес В.Г.
Выполнен компьютерный прогноз взаимодействия фениндиона с цитохромами Р450 с целью оптимизации антикоагулянтной терапии больных с фибрилляцией предсердий.
Менеджмент качества в сфере здравоохранения и...
In silico fragment-based drug design using PASS approach
Filz O.A., Lagunin A.A., Filimonov D.A., Poroikov V.V.
Fragment-based drug design integrates different methods to create novel ligands using fragment libraries focused on the particular biological activities. Experimental approaches to fragment libraries preparation have some drawbacks caused by necessity of target crystallization (X-ray and NMR) and...
SAR & QSAR Environ. Res., 2012, ., 23 (3-4), 279-296
Nootropic action of some antihypertensive drugs: computer predicting and experimental testing
Kryzhanovskii S.A., Salimov R.M., Lagunin A.A., Filimonov D.A., Gloriozova T.A., Poroikov V.V.
Several antihypertensive drugs belonging to the group of ACE inhibitors have been selected for testing their nootropic activity based on a computer-aided prediction of their biological activity spectra using the PASS computer program package. Experiments were conducted on mice by the spontaneous...
Pharmaceut. Chem. J., 2012, 45 (10), 605-611.
Water monitoring: Estimation of biological hazard of organic xenobiotics (methodological aspects)
Barenboim G., Chiganova M., Poroikov V.
The problem of assessing the biological activity of organic xenobiotics using calculations like «structure – activity» is considered. This issue arises due to the fact that the number
of anthropogenic and natural xenobiotics in environment exceed the maximum allowable concentrations. Examples...
Water: Chemistry and Ecology, 2012, No. 1, p.3-12.
Design of chemical compounds with desired properties using fragment libraries
Filz O.A., Poroikov V.V.
Utilization of fragments' libraries in design of organic molecules with the required properties is overviewed. Computational methods applied at different stages of drug design are considered: computer-aided creation of fragments' libraries, experimental and theoretical methods of...
Russian Chemical Reviews, 2012, 81 (2), 158–174.
Fragment-based design, docking, synthesis, biological evaluation and structure–activity relationships of 2-benzo/benzisothiazolimino–5–aryliden–4-thiazolidinones as cycloxygenase/lipoxygenase inhibitors
Eleftheriou P., Geronikaki A., Hadjipavlou-Litina D., Vicini P., Filz O., Filimonov D., Poroikov V., Chaudhaery S.S., Roy K.K., Saxena A.
Balanced modulation of several targets is one of the current strategies for the treatment of multi-factorial diseases. Based on the knowledge of inflammation mechanisms, it was inferred that the balanced inhibition of cyclooxygenase-1/cyclooxygenase-2/lipoxygenase might be a promising approach...
Eur. J. Med. Chem., 2012, 47 (1), 111-124.
PASS-assisted exploration of new therapeutic potential of natural products
Goel R.K., Singh D., Lagunin A., Poroikov V.
The use of drug substances derived from plants,
fungi, bacteria, and marine organisms are ‘‘Mother Nature Gift’’ for diseases of mankind. Many of these are discovered
serendipitously and have a long tradition in medicine. Till date, the use of natural products, their semisynthetic and...
Med. Chem. Res., 2011, 20 (9), 1509-1514.
Ноотропное действие некоторых антигипертензивных препаратов: компьютерный прогноз и экспериментальное тестирование
Крыжановский С.А., Салимов Р.М., Лагунин А.А., Филимонов Д.А., Глориохова Т.А., Поройков В.В.
На основе прогнозируемых с помощью компьютерной программы PASS спектров биологической активности было отобрано несколько антигипертензивных препаратов из...
Хим.-фарм. журн., 2011, 45 (10), 25-31.
Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles
Kokurkina G.V., Dutov M.D., Shevelev S.A., Popkov S.V., Zakharov A.V., Poroikov V.V.
A series of 2-arylhydroxynitroindoles were prepared and tested for antifungal activity in vitro. The preliminary bioassays indicated that some compounds are comparable to the commercial fungicide (triadimefon). To further explore the structureeactivity relationships, the data set of the seventeen...
Eur. J. Med. Chem., 2011, 46 (9), 4374-4382.
QSAR modelling of rat acute toxicity on the basis of PASS prediction
Lagunin A., Zakharov A., Filimonov D., Poroikov V.
The method for QSAR modelling of rat acute toxicity based on the combination of QNA (Quantitative Neighbourhoods of Atoms) descriptors, PASS (Prediction of Activity Spectra for Substances) predictions and self-consistent
regression (SCR) is presented. PASS predicted biological activity profiles...
Molecular Informatics, 2011, 30 (2-3), 241–250.
Synthesis and in silico biological activity evaluation of some 1,3,5-trisubstituted -2-pyrazolines
Prasad Y.R., Raja Sekhar K.K., Shankarananth V., Sireesha G., Swetha Harika K., Poroikov V.
The objective of the present work was to synthesize and estimate mechanism of action, pharmacological activity and toxic or side effects of some 1,3,5-trisubstituted-2-pyrazoline derivatives. Substituted chalcones were used as starting material. Chalcones comprising aryl moiety have been prepared...
Journal of Pharmacy Research, 2011, 4 (2), 558-560.
Виртуальный скрининг биологически активных веществ на основе системы PASS
Филимонов Д.А., Лагунин А.А., Глориозова Т.А., Поройков В.В.
Представлены примеры применения компьютерной программы PASS для виртуального скрининга биологически активных веществ с требуемыми свойствами.
Сборник тезисов участников выступлений деловой...
Collaborative development of predictive toxicology applications
Hardy B., Douglas N., Helma C., Rautenberg M., Jeliazkova N., Jeliazkov V., Nikolova I., Benigni R., Tcheremenskaia O., Kramer S., Girschick T., Buchwald F., Wicker J., Karwath A., Gutlein M., Maunz A., Sarimveis H., Melagraki G., Afantitis A., Sopasakis P., Gallagher D., Poroikov V., Filimonov D., Zakharov A., Lagunin A., Gloriozova T., Novikov S., Skvortsova N., Druzhilovsky D., Chawla S., Ghosh I., Ray S., Patel H., Escher S.
OpenTox provides an interoperable, standards-based Framework for the support of predictive toxicology data management, algorithms, modelling, validation and reporting. It is relevant to satisfying the chemical safety assessment requirements of the REACH legislation as it supports access to...
Journal of Cheminformatics, 2010, 2: 7.
Компьютерное прогнозирование биологической активности природных соединений и их производных
Поройков В.В., Филимонов Д.А., Лагунин А.А., Глориозова Т.А.
Представлена информация о компьютерной программе PASS и ее использовании для прогнозирования биологической активности природных соединений и их производных.
В кн.: Современные аспекты химии гетероциклов. Под....
Prediction of protein-protein interactions using the scores of sequence local similarity: application to prediction of protein kinase substrates
Sobolev B.N., Filimonov D.A., Lagunin A.A., Zakharov A.V., Koborova O.N, Kel A., Poroikov V.V.
Background: The knowledge about proteins with specific interaction capacity to the protein partners is very important for the modeling of cell signaling networks. However, the experimentally-derived data are sufficiently not
complete for the reconstruction of signaling pathways. This problem can...
BMC Bioinformatics, 2010, 11: 313.
Multi-targeted natural products evaluation based on biological activity prediction with PASS
Lagunin A., Filimonov D.A., Poroikov V.V.
Natural products found a wide use in folk medicine. Presently, when routine development of new drugs faced a considerable challenge, they become an inspiration and valuable source in drugs discovery. Rather complex and diverse chemical structures of natural compounds provide a basis for...
Current Pharmaceutical Design, 2010, 16 (15), 1703-1717.
Computer-assisted search and optimization of new human immunodeficiency virus integrase inhibitors
Druzhilovsky D.S., Filimonov D.A., Liao C., Peach M., Nicklaus M., Poroikov V.V.
Finding and optimization of new HIV-1 integrase inhibitors is an important task due to the drawbacks of the existing antiretroviral therapy caused by the significant adverse effects, high cost of the treatment, and emerging resistance. In this study we used computer-assisted methods for finding...
Biochemistry (Moscow) Supplemental Series B. Biomedical Chemistry, 2010, 4 (1), 59-67.
Computer-assisted prediction and design of multitargeted drugs
Poroikov V.V.
During the XX century the dominant paradigm in creation of new drugs was based on suggestion about selectivity of action on a certain molecular target, which should lead to the normalization of pathological process. At the same time, the majority of known drugs interact with several or even many...
Med. Chem. Res., 2010, 19 (S1), s30.
QNA based “Star Track” QSAR approach
Filimonov D.A., Zakharov A.V., Lagunin A.A., Poroikov V.V.
In the existing QSAR methods any molecule is represented as a single point in many-dimensional space of molecular descriptors. We proposed a new QSAR approach based on Quantitative Neighbourhoods of Atoms (QNA) descriptors, which characterize each atom of a molecule and depend on the whole...
SAR and QSAR in Environmental Research, 2009, 20 (7-8), 679-709.
In silico method for identification of promising anticancer drug targets
Koborova O.N., Filimonov D.A., Zakharov A.V., Lagunin A.A., Ivanov S.M., Kel A., Poroikov V.V.
In recent years, accumulation of “OMICs” data for topological and functional organization of regulatory networks in a cell provides possibility to identify the potential targets involved in pathological processes and to select the most promising targets for future drug development. We propose...
SAR and QSAR in Environmental Research, 2009, 20 (7-8), 755-766.
Компьютерный поиск и оптимизация новых ингибиторов интегразы вируса иммунодефицита человека
Дружиловский Д.С., Филимонов Д.А., Лиао Ч., Пич М., Никлаус М., Поройков В.В.
Поиск и оптимизация новых ингибиторов интегразы ВИЧ-1 является актуальной задачей вследствие имеющих место недостатков существующих лекарств для терапии...
Биомедицинская химия, 2009, 55 (5), 544-557.
Bioinformatics as a “Critical technology” for life sciences
Poroikov V.V.
Different definitions of the Bioinformatics are used. One example: “The merger of biotechnology and information technology with the goal of revealing new insights and principles in biology” [1]. Another example: «Bioinformatics derives knowledge from computer analysis of biological data....
Abstr. Fourth Moscow Conference on Computational Molecular Biology (MCCMB'09), Moscow,...
Рубрикатор по биоинформатике
Поройков В.В., Арчаков А.И.
Рассматривается биоинформатика, как теоретическая основа системной биологии.
Тез. докл. Пятого Московского международного...
Computer-aided prediction of rodent carcinogenicity by PASS and CISOC-PSCT
Lagunin A., Filimonov D., Zakharov A., Xie W., Huang Y., Zhu F., Shen T., Yao J., Poroikov V.
Computer-aided prediction of rodent carcinogenicity for the external test set consisting of 293 chemicals was performed by PASS (Prediction of Activity Spectra for Substances)
and by CISOC-PSCT. The set included 64 carcinogens from ISS Carcinogens Data Bank
and 229 noncarcinogens from the...
QSAR and Combinatorial Science, 2009, 28 (8) 806-810.
Исследование структуры и прогноз биологической активности 1,3-бис(6,6-диметил-2-оксо-3-циано-5,6-дигидро-2н-пиран-4-ил)-2-(4-метоксифенил)пропана
Флейшер М., Беляков С., Янсоне Д., Поройков В., Лейте Л., Лукевиц Э.
Получены монокристаллы 1,3-бис(6,6-диметил-2-оксо-3-циано-5,6-дигидро-2н-пиран-4-ил)-2-(4-метоксифенил)пропана и выполнен их рентгеноструктурный анализ. Соединение имеет...
Химия гетероциклических соединений, 2009, № 5 (503), 680-685.
Компьютерное предсказание биологической активности химических веществ: виртуальная хемогеномика
Поройков В.В., Филимонов Д.А., Глориозова Т.А., Лагунин А.А., Дружиловский Д.С., Степанчикова А.В.
На основе прогнозируемых с помощью компьютерной программы PASS спектров биологической
активности можно выявлять наиболее вероятные молекулярные мишени, с...
Информационный вестник ВОГиС, 2009, 13 (1), 137-143.
Моделирование регуляторных сетей для выявления противоопухолевых мишеней на примере рака молочной железы
Коборова О.Н., Филимонов Д.А., Захаров А.В., Лагунин А.А., Кель А., Колпаков Ф., Кондрахин Ю.В, Шарипов Р., Поройков В.В.
Актуальность поиска новых мишеней противоопухолевых препаратов обусловлена низкой эффективностью существующей терапии. Нами предложен и реализован в...
Информационный вестник ВОГиС, 2009, 13 (1), 201-207.
Функциональная аннотация аминокислотных последовательностей на основе локального сходства
Александров К.Е., Соболев Б.Н., Филимонов Д.А., Поройков В.В.
Разработан новый метод распознавания функциональных классов белков на основе оригинального способа описания аминокислотной последовательности. Каждая...
Информационный вестник ВОГиС, 2009, 13 (1), 114-121.
Evaluation of the local anaesthetic activity of 3-aminobenzo[d]isothiazole derivatives using the rat sciatic nerve model
Geronikaki A., Vicini P., Dabarakis N., Lagunin A., Poroikov V., Dearden J., Modarresi H., Hewitt M., Theophilidis G.
On the basis of computer prediction of biological activity by PASS and toxicity by DEREK, the most promising 32-alkylaminoacyl derivatives
of 3-aminobenzo[d]isothiazole were selected for possible local anaesthetic action. This action was evaluated using an in vitro preparation
of the isolated...
Eur. J. Med. Chem., 2009, 44 (2), 473-481.
Probabilistic approach in activity prediction
Filimonov D.A., Poroikov V.V.
The chapter of the monograph describes the following topics:
8.1 Introduction
8.2 Biological Activity
8.2.1 Dose-Effect Relationships
8.2.2 Experimental Data
8.3 Probabilistic Ligand-Based Virtual Screening Methods
8.3.1 Preparation of Training Sets
8.3.2 Creation of Evaluation Sets
8.3.3...
In: Chemoinformatics Approaches to Virtual Screening. Eds. Alexandre Varnek and Alexander...
Computer-aided predictions for medicinal chemistry via Internet
Geronikaki A., Druzhilovsky D., Zakharov A., Poroikov V.
Some computational tools for medicinal chemistry freely available on the
Internet were compared to examine whether the results of prediction obtained
with different methods coincided or not. It was shown that the correlation
coefficients varied from 0.65 to 0.90 for log P (seven methods), from...
SAR and QSAR in Environ. Res., 2008, 19 (1 & 2), 27-38.
Проблемы и перспективы развития кадрового потенциала для фармацевтической промышленности
Лебедев С.В., Цыб С.А., Шоболов Д.Л., Пальцев М.А., Морозов Д.В., Иващенко А.А., Дорогов М.В., Поройков В.В.
Рассмотрены проблемы формирования кадрового потенциала фармацевтической промышленности России в свете концепции "Фарма-2020".
Жизнь без опасностей: Здоровье. Профилактика....
Computer-aided prediction of QT-prolongation
Filz O., Lagunin A., Filimonov D., Poroikov V.
Drug-induced cardiac arrhythmia is acknowledged as a serious obstacle in successful development of new drugs. Several methods for in silico prediction of acquired long QT syndrome (LQTS) caused by the pharmacological blockade of human hERG Kþ channels are discussed in literature. We propose to...
SAR and QSAR in Environ. Res., 2008, 19 (1 & 2), 81-90
Компьютерный прогноз комбинированного действия препаратов, используемых в терапии артериальной гипертонии
Гомазков О.А., Лагунин А.А., Поройков В.В.
Рассмотрены возможности применения компьютерного прогноза спектра биологической активности при назначении комбинированной терапии антигипертензивными...
Кардиоваскулярная терапия и профилактика, 2008, 7 (5), 100-104.
Computer-aided discovery of anti-inflammatory thiazolidinones with dual cyclooxygenase/lipoxygenase inhibition
Geronikaki A.A., Lagunin A.A., Hadjipavlou-Litina D.I., Elefteriou P.T., Filimonov D.A., Poroikov V.V., Alam I., Saxena A.K.
New anti-inflammatory agents possessing dual cyclooxygenase/lipoxygenase (COX/LOX) inhibition were discovered by computer-aided prediction of biological activity for 573 virtually designed chemical compounds. Prediction of biological activity was performed by PASS, and prediction results were...
J. Med. Chem., 2008, 51 (6), 1601-1609.
Directions in QSAR modeling for regulatory uses in OECD member countries, EU and in Russia
Fjodorova N., Novich M., Vrachko M., Smirnov V., Kharchevnikova N., Zholdakova Z., Novikov S., Skvortsova N., Filimonov D., Poroikov V., Benfenati E.
The aim of this article is to show the main aspects of quantitative structure activity
relationship (QSAR) modeling for regulatory purposes. We try to answer the question;
what makes QSAR models suitable for regulatory uses. The article focuses on directions
in QSAR modeling in European Union...
J. Env.. Sci. Health, Part C, 2008, 26, 201–236.
Recognition of protein function using the local similarity
Alexandrov K., Sobolev B., Filimonov D., Poroikov V.
The functional annotation of amino acid sequences is one of the most important problems in bioinformatics. Different programs have been successfully applied for recognition of some functional classes; nevertheless, many functional groups still cannot be predicted with the required accuracy. We...
J. Bioinform. Computat. Biol., 2008, 6 (4), 709-725.
Computer-aided prediction of potential antineoplastic agents.
Zakharov A., Lagunin A., Filimonov D., Poroikov V.
Rational selection of potential antineoplastic agents with multitargeted action is considered on the basis of computer prediction of biological activity spectra using PASS program.
Chemistry Central Journal, 2008, 2 (Suppl.1), 18.
Использование базы данных по противоопухолевым веществам РОНЦ им. Н.Н. Блохина РАМН для доэкспериментального скрининга новых противоопухолевых субстанций на основе PASS
Апрышко Г.Н., Филимонов Д.А., Поройков В.В.
Описаны возможности повышения эффективности применения компьютерной системы PASS для
доэкспериментального скрининга новых противоопухолевых веществ путем...
Вестник Российского онкологического научного...
Выявление противопухолевых мишеней с использованием биоинформационных технологий
Коборова О.Н., Филимонов Д.А., Захаров А.В., Лагунин А.А., Кель А., Колпаков Ф.,Кондрахин Ю.В., Шарипов Р., Поройков В.В.
Представлен метод оценки перспективности противоопухолевых мишеней на основе анализа регуляторных сигнальных путей в клетке.
Российский биотерапевтический журнал, 2008, 7 (2), 54-56.
Прогнозирование биологической активности химических соединений из базы данных по противоопухолевым веществам РОНЦ им. Н.Н. Блохина с помощью системы PASS
Апрышко Г.Н., Филимонов Д.А., Поройков В.В.
Приводятся результаты оценки возможности использования компьютерной системы PASS для про-
гнозирования противоопухолевой активности по структурной формуле у...
Вестник Российского онкологического научного...
Cyclobutane-containing alkaloids: origin, synthesis, and biological activities
Sergeiko A.P., Poroikov V.V., Hanus L.O., Dembitsky V.M.
Present review describes research on novel natural cyclobutane-containing alkaloids isolated from terrestrial and marine species. More than 60 biological active compounds have been confirmed to have antimicrobial, antibacterial, antitumor, and other activities. The structures, synthesis, origins,...
The Open Medicinal Chemistry Journal, 2008, 2, 26-37.
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alkaloids
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cyclobutane-containing
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anticancer
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antibacterial
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synthesis
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activities
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terrestrial
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marine
Identification of probable targets and mechanisms of toxicity
Poroikov V., Filimonov D., Lagunin A., Gloriozova T., Zakharov A.
Toxicity of chemical compound is a complex phenomenon that may be caused by its interaction
with different targets in the organism. Two distinct types of toxicity can be broadly pecified: the first one is caused by the strong compound’s interaction with a single target (e.g. AChE inhibition);...
SAR & QSAR in Environmental Research, 2007, 18 (1-2), 101-110.
Prediction of biological activity profiles of cyanobacterial secondary metabolites
Devillers J., Dore J.C., Guyot M., Poroikov V., Gloriozova T., Lagunin A., Filimonov D.
A number of chemicals released into the environment have the potential to disturb the normal functioning of the endocrine system. These chemicals termed endocrine disruptors (EDs) act by
mimicking or antagonizing the normal functions of natural hormones and may pose serious threats to the...
SAR and QSAR in Environ. Res., 2007, 18 (7-8), 629-643
Компьютерное конструирование поликетидов с заданными свойствами
Сергейко А.П., Степанчикова А.В., Соболев Б.Н., Зотчев С.Б., Филимонов Д.А., Лагунин А.А., Поройков В.В.
Предложен подход к рациональному конструированию поликетидов с заданным спектром биологической активности. Разработана компьютерная программа BioGenPharm, которая...
Биомедицинская химия, 2007, 53 (5), 522-531.
Natural peroxy antincancer agents
Dembitsky V.M., Gloriozova T.A., Poroikov V.V.
Present review describes research on novel natural anticancer agents isolated from terrestrial and marine sources. More than 120 cytotoxic anticancer compounds have shown confirmed activity in tumor cell lines bioassay and are of current interest to National Cancer Institute for further in vivo...
Mini-Reviews in Medicinal Chemistry, 2008, 7, 571-589.
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peroxides
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anticancer
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antibactrerial
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review
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predicted
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activities
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plant
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marine
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Fatty acids
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lipids
Quantum chemical simulation of cytochrome P450 catalyzed aromatic oxidation: Metabolism, toxicity, and biodegradation of benzene derivatives
D'yachkov P.N., Kharchevnikova N.V., Dmitriev A.V., Kuznetsov A.V., Poroikov V.V.
The dependences of biological oxidation and toxicity of the mono- and multisubstituted
benzene derivatives on the nature of substituents are studied using an oxenoid model and the quantum chemical calculations. According to this model, the P450 enzyme breaks the dioxygen molecules and generates...
International Journal of Quantum Chemistry, 2007, 107 (13), 2454-2478.
Cyclonet - an integrated database on cell cycle regulation and carcinogenesis
Kolpakov F., Poroikov V., Sharipov R., Kondrakhin Y., Zakharov A., Lagunin A., Milanesi L. and Kel A.
Computational modelling of mammalian cell cycle
regulation is a challenging task, which requires
comprehensive knowledge on many interrelated
processes in the cell. We have developed a webbased integrated database on cell cycle regulation in mammals in normal and pathological states (Cyclonet...
Nucleic Acid Research, 2007, 35, D550-D556.
New approach for QSAR modeling of the acute toxicity
Lagunin A.A., Zakharov A.V., Filimonov D.A., Poroikov V.V.
A new QSAR approach based on a Quantitative Neighbourhoods of Atoms description of molecular structures and self-consistent regression was developed. Its prediction accuracy, advantages and limitations were analysed from three sets of published experimental data on acute toxicity: 56...
SAR & QSAR in Environmental Research, 2007, 18 (3-4), 285-298.
Количественный анализ взаимосвязи «структура-активность» ингибиторов циклин-зависимой киназы 1
Захаров А.В., Лагунин А.А., Филимонов Д.А., Поройков В.В.
Предложен новый метод для анализа взаимосвязей "структура-активность", основанный на описании химической структуры в виде MNA дескрипторов, классификации...
Биомедицинская химия, 2006, 52 (1), 3-18.
Acetylenic aquatic anticancer agents and related compounds
Dembitsky V.M., Levitsky D.O., Gloriozova T.A., Poroikov V.V.
Although acetylenes are common as components of terrestrial plants, it is only within the last 30 years that biologically active polyacetylenes having unusual structural features have been reported from aquatic organisms: cyanobacteria, algae, fungi, invertebrates, and other sources. Naturally...
Natural Product Communications, 2006, 1 (89), 773-812.
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acetylenic
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polyacetylenes
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cyanobacteria
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aquatic
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cytotoxic
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anticancer
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predicted
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activity
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metabolites
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Fatty acids
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alcohols
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sterols
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carotenoids
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alkaloids
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glycerols
New approach to predict enzyme function without the alignment
Fomenko A.E., Filimonov D.A., Sobolev B.N., Poroikov V.V.
We propose a new approach to predict functional specificity of proteins from their amino acid sequences. Our approach is based on two things: structural Multilevel Neighborhoods of Atom (MNA) descriptors and an original Bayesian algorithm. Usually, a protein sequence is presented as a string of...
OMICS: A Journal of Integrative Biology, 2006, 10 (1), 56-65.
Прогноз спектра биологической активности органических соединений
Филимонов Д.А., Поройков В.В.
Представлено описание метода прогнозирования спектра биологической активности химических соединений, реализованного в компьютерной программе PASS. Приведены...
Российский химический журнал, 2006, 50 (2), 66-75.
Rational design of macrolides by virtual screening of combinatorial libraries generated through in silico manipulation of polyketide synthases
Zotchev S.B., Stepanchikova A.V., Sergeyko A.P., Sobolev B.N., Filimonov D.A., Poroikov V.V.
Bacterial secondary metabolites display diverse biological activities, thus having potential as pharmacological agents. Although most of these compounds are discovered by random screening, it is possible to predict and re-design their structures based on the information on their biosynthetic...
Journal of Medicinal Chemistry, 2006, 49 (6), 2077-2087.
Why relevant chemical information cannot be exchanged without disclosing structures
Filimonov D.A., Poroikov V.V.
Both society and industry are interested in increasing the safety of pharmaceuticals. Potentially dangerous compounds could be filtered out at early stages of R&D by computer prediction of biological activity and ADMET characteristics. Accuracy of such predictions strongly depends on the...
Journal of Computer-Aided Molecular Design, 2005,19 (9-10), 705-713.
Postgenomic chemistry (IUPAC Technical Report)
Varfolomeev S., Efremenko E., Beletskaya I., Bertini I., Blackburn G., Bogdanov A., Cunin R., Eichler J., Galaev I., Gladyshev V., O’Hagan D., Haertle T., Jarv J., Karyakin A., Kurochkin I., Mikolajczyk M., Poroikov V., Sakharov I., Spener F., Voyer N., Wild J.
The identification of the most promising areas of chemistry that use genomic information is discussed. Attention is paid mainly to perspectives of development of novel trends in chemistry in the postgenomic era. Among these are:
combinatorial approaches to the development of organic chemistry;...
Pure and Applied Chemistry, 2005, 77 (9), 1641-1654.
Computer-aided rodent carcinogenicity prediction
Lagunin A.A., Dearden J., Filimonov D.A., Poroikov V.V.
The potential of the computer program PASS (Prediction Activity Spectra for Substances) to predict rodent carcinogenicity for chemical compounds was studied. PASS predicts carcinogenicity of chemical compounds on the basis of their structural formula and of structure–activity relationship...
Mutation Research, 2005, 586 (2), 138-146.
Novel antitumor agents: marine sponge alkaloids, their synthetic analogues and derivatives
Dembitsky V.M., Gloriozova T.A., Poroikov V.V.
Present review describes research on novel natural antitumor agents isolated from marine
sponges. More than 90 novel cytotoxic antitumor compounds and their synthetic analogs have shown
confirmed activity in vitro tumor cell lines bioassay and are of current interest to NCI for further in vivo...
Mini-Reviews in Medicinal Chemistry, 2005, 5 (3), 319-336.
Система государственной регистрации и биологических испытаний химических соединений: воспоминания о будущем
Поройков В.В.
Рассмотрено создание и функционирование в 1972-1991 г.г. системы государственной регистрации и биологических испытаний синтезированных в СССР новых химических...
В кн.: Медицинская биофизика. Биологические...
PASS: Prediction of Biological Activity Spectra for Substances
Poroikov V., Filimonov D.
Computer program PASS (Prediction of Activity Spectra for Substances) is described. Description of chemical structures, presetation of biological activity, mathematical method, training set, validation and applications are presented.
In: Predictive Toxicology. Ed. by Christoph Helma. Taylor & Francis, 2005, pp.459-478.
Computer design of vaccines: approaches, software tools and informational resources
Sobolev B.N., Olenina L.V., Kuraeva T.E., Kolesanova E.F., Poroikov V.V., Archakov A.I.
Development of computer methods in molecular biology and fast growth of microbial genomics data enabled new approach based on selecting in silico antigenic components to design vaccine
constructs. It is expected that application of this technology will eliminate side effects of new vaccines and...
Current Computer-Aided Drug Design, 2005, 1 (2), 207-222.
Компьютерный поиск новых ингибиторов интегразы ВИЧ-1
Акимов Д.В., Филимонов Д.А., Приказчикова Т.А., Готтих М.Б., Поройков В.В.
Интеграза – фермент, необходимый для репликации вируса иммунодефицита человека первого типа (ВИЧ-1). В настоящее время ароматические производные...
Биомедицинская химия, 2005, 51 (3), 335-340.
Design of new anxiolytics: from computer prediction to synthesis and biological evaluation
Geronikaki A., Babaev E., Dearden J., Dehaen W., Filimonov D., Galaeva I., Krajneva V., Lagunin A., Macaev F., Molodavkin G., Poroikov V., Saloutin V., Stepanchikova A., Voronina T. (2004)
New anxiolytics have been discovered by prediction of biological activity with computer programs PASS and DEREK for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit...
Bioorganic and Medicinal Chemistry, 2004, 12 (24), 6559-6568.
Design of new cognition enhancers: from computer prediction to synthesis and biological evaluation
Geronikaki A., Dearden J., Filimonov D., Galaeva I., Garibova T., Gloriozova T., Krajneva V., Lagunin A., Macaev F., Molodavkin G., Poroikov V., Pogrebnoi S., Shepeli F., Voronina T., Tsitlakidou M., Vlad L.
To discover new cognition enhancers, a set of virtually designed synthesizable compounds from
different chemical series was investigated using two computer-aided approaches. One of the
approaches is prediction of biological activity spectra for substances (PASS) and the second is
prediction of...
Journal of Medicinal Chemistry, 2004, 47 (11), 2870-2876.
Role of the electrostatic interactions in pre-orientation of subunits in the formation of protein-protein complexes
Kovalev P.V., Drozdov-Tikhomirov L.N., Poroikov V.V., Alexandrov A.A.
Theoretical estimation of contribution of the electrostatic interactions to pre-orientation
of ribonuclease subunits in process of complex formation was carried out. The subunit was considered as a multipole consisting of partial charges of all atoms of the molecule. The object of investigation...
J. Biomol. Structure & Dynamics, 2004, 22 (1), 111-118.
A new statistical approach to predicting aromatic hydroxylation sites. Comparison with model-based approaches
Borodina Yu., Rudik A., Filimonov D., Kharchevnikova N., Dmitriev A., Blinova V., Poroikov V.
A new approach is described that is able to predict the most probable metabolic sites on the basis of a statistical analysis of various metabolic transformations reported in the literature. The approach is applied to the prediction of aromatic hydroxylation sites for diverse sets of substrates....
Journal of Chemical Information and Computer Sciences, 2004, 44 (6), 1998-2009.
Пептидные рецепторы, сопряженные с G-белками, и их эндогенные лиганды в геноме человека
Левченко М.Е., Поройков В.В., Канехиса М.
Семейство пептидных рецепторов, сопряженных с G-белками, а также их лигандов - эндогенных пептидов - вовлечено в регуляцию многих важных физиологических...
Биомедицинская химия, 2004, 50 (2), 149-158.
Prediction of biological activity spectra via Internet
Sadym A., Lagunin A., Filimonov D., Poroikov V.
The majority of biologically active compounds have both pharmacotherapeutic and side/toxic actions. To estimate general efficacy and safety of the molecules under study, their biological potential should be thoroughly evaluated.
In an early stage of study, only information about structural...
SAR and QSAR in Environmental Research, 2003, 14 (5-6), 339-347.
About factors providing the fast protein-protein recognition in processes of complex formation
Drozdov-Tikhomirov L.N., Linde D.M., Poroikov V.V., Alexandrov A.A., Skurida G.I., Kovalev P.V., Potapov V.Yu.
A package of programs for the examination of areas of subunit contacts (interface) in protein-
protein (PP) complexes has been created and used for a detailed study of amino acid (AA) composition and interface structure in a large number of PP complexes from Brookhaven database (PBD). It...
Journal of Biomolecular Structure & Dynamics, 2003, 21 (2) 257-266.
Computer-aided selection of potential antihypertensive compounds with dual mechanisms of action
Lagunin A.A., Gomazkov O.A., Filimonov D.A., Gureeva T.A., Dilakyan E.A., Kugaevskaya E.V., Elisseeva Yu.E., Solovyeva N.I., Poroikov V.V.
The prediction of biological activity spectra for substances as an approach for searching compounds with complex mechanisms of action was studied. New compounds with dual mechanisms of antihypertensive action were found by this approach. Biological activity spectra for substances were predicted...
Journal of Medicinal Chemistry, 2003, 46 (15), 3326-3332.
Prediction of biological activity spectra for substances: Evaluation on the diverse set of drugs-like structures
Stepanchikova A.V., Lagunin A.A., Filimonov D.A., Poroikov V.V.
The concept of Biological Activity Spectrum served as a basis for developing PASS (Prediction of Activity Spectra for Substances) software product. PASS predicts simultaneously more than 780 pharmacological effects and biochemical mechanisms based on the structural formula of a substance. It may...
Current Medicinal Chemistry, 2003, 10 (3), 225-233.
Predicting biotransformation potential from molecular structure
Borodina Yu., Sadym A., Filimonov D., Blinova V., Dmitriev A., Poroikov V.
The program PASS-BioTransfo is presented, which is capable of predicting many classes of biotransformation for chemical compounds. A particular class of biotransformation is defined by the chemical transformation type and may additionally include the name of the enzyme involved in a...
Journal of Chemical Informrmation and Computer Sciences, 2003, 43 (5), 1636-1646.
PASS biological activity spectrum predictions in the enhanced open NCI database browser
Poroikov V.V., Filimonov D.A., Ihlenfeldt W.-D., Gloriozova T.A., Lagunin A.A., Borodina Yu.V., Stepanchikova A.V., Nicklaus M.C.
The application of the program PASS (Prediction of Activity Spectra for Substances) to about 250000 compounds of the NCI Open Database and the incorporation of over 64 million PASS predictions in the Enhanced NCI Database Browser are described. A total of 565 different types of activity are...
Journal of Chemical Information and Computer Sciences, 2003, 43 (1) 228-236.
How to acquire new biological activities in old compounds by computer prediction
Poroikov V.V., Filimonov D.A.
Due to the directed way of testing chemical compounds’ in drug research and development many projects fail because serious adverse effects and toxicity are discovered too late, and many existing prospective activities remain unstudied. Evaluation of the general biological potential of molecules...
Journal of Computer-Aided Molecular Design, 2002, 16 (11), 819-824.
Интернет-система прогноза спектра биологической активности химических соединений
Садым А.В., Лагунин А.А., Филимонов Д.А., Поройков В.В.
Представлена система PASS INet, обеспечивающая прогнозирование спектров биологической активности органических химических соединений через Интернет.
Химико-фармацевтический журнал, 2002, 36 (10), 21-26.
Анализ белков вируса гепатита С на основе аминокислотных последовательностей и литературных данных
Соболев Б.Н., Поройков В.В., Оленина Л.В., Колесанова Е.Ф., Арчаков А.И.
Выполнен анализ белков вируса гепатита С с целью поиска консервативных иммуногенных участков в аминокислотных последовательностях.
Биофизика, 2002, 43 (2), 204-210.
Discriminating between drugs and nondrugs by Prediction of Activity Spectra for Substances (PASS)
Anzali S., Barnickel G., Cezanne B., Krug M., Filimonov D., Poroikov V.
Using the computer system PASS (prediction of activity spectra for substances), which predicts
simultaneously several hundreds of biological activities, a training set for discriminating
between drugs and nondrugs is created. For the training set, two subsets of databases of drugs
and nondrugs...
Journal of Medicinal Chemistry, 2001, 44 (15), 2432-2437.
Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds
Poroikov V.V., Filimonov D.A., Borodina Yu. V., Lagunin A.A., Kos A.
The computer system PASS provides simultaneous prediction of several hundreds of biological activity types for any drug-like compound. The prediction is based on the analysis of structure-activity relationships of the training set including more than 30000 known biologically active compounds. In...
Journal of Chemical Information and Computer Sciences, 2000, 40 (6), 1349-1355.
Картирование активного центра алкогольдегидрогеназы низкомолекулярными лигандами
Куценко А.С., Кузнецов Д.А., Поройков В.В., Туманян В.Г.
In search of an active alcohol dehydrogenase inhibitor, the structure of which may serve as the basis for a potential drug design, the active site of alcohol dehydrogenase containing NAD and Zn z+ ions was mapped using the method of molecular mechanics. Molecular docking was performed using a...
Биоорганическая химия, 2000, 26 (3), 179-186.
PASS: prediction of activity spectra for biologically active substances
Lagunin A., Stepanchikova A., Filimonov D., Poroikov V.
PASS INet system for prediction of biological activity spectra via Internet is described.
Bioinformatics, 2000, 16 (8), 747-748.
Синтез эфиров тритерпеноидов группы лупана и их гепатопротекторная активность.
Флехтер О.Б., Карачурина Л.Т., Поройков В.В., Нигматуллина Л.Р., Балтина Л.А., Зарудий Ф.С., Давыдова В.А., Спирихин Л.В., Байкова И.П., Галин Ф.З., Толстиков Г.А.
Hemisuccinates, hemiphthalates, acetylsalicylates, cinnamates, and p-methoxycinnamates of lupeol, betulin, and 3-O-acetylbetulin were synthesized via interaction with corresponding acid anhydrides or acid chlorides. A number of betulin esters in position 3 and 28 were shown to exhibit a...
Биоорганическая химия, 2000, 26 (3), 215-223.
Chemical similarity assessment through multilevel neighborhoods of atoms: definition and comparison with the other descriptors
Filimonov D., Poroikov V., Borodina Yu., Gloriozova T.
A new method for assessment of molecular similarity based on original description of chemical structure is discussed. The accuracy of similarity assessment obtained with this method is compared with that of the results of four other approaches. The same evaluation set is used to predict: (a)...
Journal of Chemical Information and Computer Sciences, 1999, 39 (4), 666-670.
Компьютерное предсказание биологической активности веществ: пределы возможного
Поройков В.В.
Представлен подход к компьютерному прогнозированию спектров биологической активности с помощью программы PASS.
Химия в России, 1999, № 2, 8-12.
Computer aided predicting the biological activity spectra and experimental testing of new thiazole derivatives
Geronikaki A., Poroikov V., Hadjipavlou-Litina D., Filimonov D., Lagunin A., Mgonzo R.
Computer aided prediction of biological activity spectra has been carried out for 50 new thiazolyl and benzothiazolyl derivatives. Predicted activity spectra for different compounds from the set include 1±8 activities with estimated
probability to be found more than 50%, which cover both...
Quantitative Structure-Activity Relationships, 18 (1) 16-25.
Тестирование компьютерной системы для предсказания биологической активности PASS на выборке новых химических соединений
Глориозова Т.А., Филимонов Д.А., Лагунин А.А., Поройков В.В.
Компьютерная программа PASS, прогнозирующая 114 видов биологической активности по структурной формуле химического соединения, протестирована на независимой...
Химико-фармацевтический журнал, 1998, 32, (12), 32-39.
Computer-aided estimation of synthetic compounds similarity with endogenous bioregulators
Borodina Yu., Filimonov D., Poroikov V.
A new method for substance-to-substance similarity
analysis based on topoelectric indices is described. Prediction accuracy of the method is tested using LOO cross-validation procedure on 910 biologically active compounds. The results demonstrate high discriminative ability of
proposed...
Quantitative Structure-Activity Relationships, 1998, 17 (5), 459-464.
Российские электронные информационные ресурсы по лекарственным средствам
Поройков В.В.
Представлен обзор российских информационных ресурсов по фармацевтическим продуктам.
Компьютерные технологии в медицине, 1998, № 2, 91-96.
Зарубежные электронные информационные ресурсы для профессионалов в области здравоохранения
Поройков В.В.
Представлен обзор зарубежных информационных ресурсов по фармацевтическим продуктам.
Компьютерные технологии в медицине, 1998, № 1, 87-93.
Research and development in Russian pharmaceuticals
Poroikov V.V.
Chapter 6.
Historical Background.
Current State: General Remarks.
Pharmaceutical R&D Institutions.
Funding and Co-ordination of R&D over Recent Years.
Conclusions.
References
SCRIP Russian Pharmaceutical Market Guide. PJB Publications, Richmond (Surrey, UK), 1997, p.159-203.
Поиск новых противоязвенных препаратов с использованием компьютерной системы прогнозирования антиульцерогенной активности
Трапков В.А., Будунова А.П., Бурова О.А., Филимонов Д.А., Поройков В.В.
Описана специализированная система для прогноза противоязвенной активности веществ на основе их структурных формул. Предсказываемый спектр активности...
Вопросы медицинской химии, 1997, 43 (1), 41-57.
PASS: computerized prediction of biological activity spectra for chemical substances
Filimonov D.A., Poroikov V.V.
Computerized system PASS (Prediction of Activity Spectra for Substances) is described. PASS predcits more than 100 pharmacological effects, mechanisms of action and specific toxicities simultaneously. The average accuracy of prediction is about 80% both in leave-one-out cross-validation procedure...
Bioactive Compound Design: Possibilities for Industrial Use, BIOS Scientific Publishers, Oxford...
Современные проблемы применения компьютерных систем для оценки токсикологической и экотоксикологической опасности химических веществ
Новиков С.М., Поройков В.В., Семеновых Л.Н.
Аналитический обзор информационно-вычислительных систем для оценки токсикологической и экотоксикологической опасности химических веществ.
Гигиена и санитария, 1994, № 5, 4-8.
Синтез, компьютерный прогноз спектра активности и фармакологическое изучение производных аймалина
Сергеева Е.М., Минина С.А., Филимонов Д.А., Поройков В.В.
Сопоставлены результаты компьютерного прогноза биологической активности и экспериментального тестирования производных аймалина как потенциальных...
Бюллетень Всероссийского научного центра по...
ДСМ-метод формирования гипотез: применение для анализа связи "структура - гепатопротекторная детоксицирующая активность"
Будунова А.П., Поройков В.В., Блинова В.Г., Финн В.К., Радкевич Л.А., Остапчук Н.В., Пынько Н.Э., Плешаков М.Г., Буров Ю.В.
Проведен анализ взаимосвязей "структура-активность" для гепатопротекторов с использованием ДСМ-метода формирования гипотез в базах данных с неполной...
Научно-техническая информация, 1993, Сер.2. № 7, 12-15.
Сравнение результатов предсказания спектра биологической активности химических соединений компьютерной системой PASS и экспертами
Поройков В.В., Филимонов Д.А., Будунова А.П.
Показано, что точность предсказания спектра биологической активности химических соединений, полученного с помощью компьютерной системы PASS, несколько раз...
Научно-техническая информация, 1993, сер. 2, № 6, 11-13.
Ввод, обработка и хранение биохимической информации в компьютерной системе ДИТРАН
Полищук Е.С., Поройков В.В.
Проанализированы различные методы представления данных по первичной структуре белков в химической литературе. Описан метод для обработки такой информации,...
Научно-техническая информация, сер. 2, 1991, № 3, 20-26.
Государственная система регистрации и биологических испытаний химических соединений: возможности для изыскания новых лекарственных препаратов
Буров Ю.В., Корольченко Л.В., Поройков В.В.
Рассмотрена государственная система регистрации и биологических испытаний новых химических соединений, и возможности изыскания новых лекарственных...
Бюллетень Всесоюзного научного центра по...
Интегральные характеристики тепло- и электропроводности кожи человека
Маленков А.Г., Поройков В.В., Колотыгина Л.М., Филимонов Д.А.
Изучены возрастные зависимости тепло- и электропроводности кожи человека. Измерения проведены в 14 областях тела (зоны Захарьина-Геда и оппозитные точки) для 95...
Биофизика, 1988, 33 (4), 692-697.
Теплопроводность и электропроводность кожи зон Захарьина-Геда в норме
Маленков А.Г., Филимонов Д.А., Колотыгина И.М., Колотыгина Л.М., Масалов В.П., Поройков В.В., Новикова Т.В., Алексеевская Т.В.
Исследованы тепло- и электропроводность кожи в зонах Захарьина-Геда у 118 человек. Показано, что эти показатели представляют собой высокоинформативные...
Физиология человека, 1988, 14 (4), 586-591.
О конформациях полипептидных параллельных цепей, замкнутых в цикл поперечными мостиками
Пирцхалава М.К., Поройков В.В., Туманян В.Г.
Разработан алгоритм для получения всех возможных конформаций циклических структур, образованных двумя или более идентичными параллельными полипептидными...
Молекулярная биология, 1984, 18 (6), 1695-1698.
Распределение аминокислотных остатков в первичной структуре белков.
Поройков В.В., Есипова Н.Г., Туманян В.Г.
Изучены аминокислотный состав и последовательность аминокислотных остатков в первичной структуре 180 белков, принадлежащих к различным суперсемействам....
Молекулярная биология, 1984, 18 (2), 541-547.
Установление оптимального соответствия между аминокислотными (нуклеотидными) последовательностями
Туманян В.Г., Поройков В.В.
Предложен общий подход к установлению оптимального соответствия между аминокислотными или нуклеотидными последовательностями. Приведен алгоритм расчета,...
Биофизика, 1984, 24 (6), 917-920.
О двух возможных конформациях повторяющейся части шарнирного участка иммуноглобулина G3
Пирцхалава М.К., Поройков В.В., Туманян В.Г.
Проведен конформационный анализ повторяющейся части шарнирного участка иммуноглобулина G3. В приближении регулярных конформаций остова полипептидной цепи для...
Биоорганическая химия, 1983, 9 (9), 1220-1230.
Минимум направленных диполь-дипольных взаимодействий – критерий формирования глобулы белка
Аджубей А.А., Поройков В.В., Есипова Н.Г., Туманян В.Г.
Рассмотрена роль диполь-дипольных взаимодействий в формировании вторичной структуры полипептидной цепи. Проведены расчеты проекций дипользого момента...
Молекулярная биология, 1982, 16 (2), 379-385.
Конформационные возможности пептидных фрагментов, содержащих дисульфидные мостики
Пирцхалава М.К., Поройков В.В., Туманян В.Г.
Рассмотрены конформационные аспекты образования дисульфидной связи в пептидных фрагментах. Показано, что для пептида -Cys-X-Cys- замыкание дисульфидного мостика...
Биоорганическая химия, 1980, 6 (8), 1125-1132.
Локальные стерические возможности аминокислотных остатков и формирование структуры типа альфа-спирали
Поройков В.В., Туманян В.Г.
Изучено влияние аминокислотных остатков на формирование конформации типа альфа-спирали. Показано, что включение в спираль поли-L-аланина любой аминокислоты,...
Биоорганическая химия, 1978, 4 (8), 1017-1021.
Особенности распределения аминокислотных остатков в первичной структуре белков
Поройков В.В., Есипова Н.Г., Туманян В.Г.
Показано, что распределение идентичных аминокислотных остатков в первичной структуре 83 негомологичных белков, содержащих около 14000 аминокислот, близко к...
Биофизика, 1976, 21 (3), 397-400.
Образование
Д.б.н., Биологические науки
Всероссийский научный центр по безопасности биологически активных веществ
(1995)
К.ф.-м.н., Биологические науки
Биологический факультет МГУ им. М.В. Ломоносова
(1981)
Профессиональный опыт
июл 2008 —
н.в.
Заведующий отделом
—
Институт биомедицинской химии им. В.Н. Ореховича РАМН
Департамент:
Биоинформатики
Факультет:
Медико-биологический факультет Российского государственного медицинского университета
Кафедра:
Биохимии
Лаборатория:
Структурно-функционального конструирования лекарств
Научные и исследовательские проекты
Поддержка и развитие компьютерной системы прогнозирования биологической активности PASS Online
В результате обновления базы знаний системы PASS (<a href="http://pharmaexpert.ru/passonline" rel="nofollow">http://pharmaexpert.ru/passonline</a>) список прогнозируемых видов активности расширен до 3678 терминов (фармакотерапевтические...
Мои курсы
Биоинформатика и компьютерное конструирование лекарств
сентябрь-декабрь 2011,
Медико-биологический факультет РГМУ
(Нет описания курса)
Нет материалов для курса
Биоинформатика и компьютерное конструирование лекарств
сентябрь-декабрь 2010,
Медико-биологический факультет РГМУ
Материалы курса - 1
Биоинформатика и компьютерное конструирование лекарств
сентябрь-декабрь 2009,
Медико-биологический факультет РГМУ
Материалы курса - 2
Премии и награды
Winner of a competition “Avangard of Knowledge - 2011” organized by biopharmaceutical company "AstraZeneca" in the framework of Virtual Research Institute (2011)
Diploma and Medal of the Six Moscow International Congress “Biotechnology: State of the Art and Prospects of Development” (2011)
Золотой знак Международного Фонда «Научное партнерство» за вклад в развитие российской науки и активное международное сотрудничество (2010)
Diploma and Medal of the Fifth Moscow International Congress “Biotechnology: State of the Art and Prospects of Development” (2009)
Diploma of Cambridge Biographic Institute (Leading Scientist in Bioinformatics and Computer-Aided Drug Discovery) (2005)
Диплом Российской академии медицинских наук (2004)
Gold Medal “For Scientific Partnerships” (2001)
Медаль "850 лет Москве" (1997)
Участвует в группах
Магазин
Товары
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