On July 1, 2013 a seminar of the Departments of Quality Management, Toxicological Chemistry, Analytical Chemistry, Medical Chemistry, Pharmaceutical Chemistry, and Chemistry of natural compounds with Professor Vladimir Vasilievich Poroikov. Vladimir Vasilievich conducted a lecture “Prediction of activity spectra for substances: twenty years of the development”.
Professor Vladimir Poroikov, D.Sc. in Biology, CSc in Physics and Mathematics, head of the laboratory for structural and functional design of drugs of the Institute of Biomedical Chemistry named after Orekhovich V.N. of RAMS, where by means of the computer screening is carried out the identification of low molecular weight organic compounds potentially suitable for the treatment of various diseases. Laboratory members developed three applications: PASS (Prediction of Activity Spectra for Substances), PharmaExpert and GUSAR (General Unrestricted Structure-Activity Relationships), and also web services based on them, which enable users to gain biological activity forecast for their compounds.
Among the scientific achievements: development and practical application of computer prediction of the spectrum of biological activity of chemical compounds, implementation of a web service for prediction of biological activity (used by more than 7,000 researchers from 60 countries).
Main research directions of the laboratory for structural and functional design of drugs of the Institute of Biomedical Chemistry named after Orekhovich V.N. of RAMS – bioinformatics and computer design of drugs:
– Development of the methods and computer technologies, development of data store for the study of connections “structure-activity”, “structure-property” and prediction of the spectrum of biological activity, toxicity, biotransformations of organic compounds in biological objects.
– Development of the methods and computer technologies, development of data store for the analysis of structural and functional characteristics of biological macromolecules and related biomedical information.
– Development of the methods and computer technologies for search and design of physiologically active compounds with desired properties.
PASS (PC / Web) –program to predict the spectrum of biological activity of substances.
PharmaExpert (PC / Web) –expert system that describes the interconnections between pharmacological effects and mechanisms of action of biologically active substances.
METAPREDICT (PC) –program to predict classes and sites of biotransformation substances.
GUSAR (PC) –computer program for the analysis of quantitative relations structure-activity and structure-property with the possibility of prediction of these characteristics for new substances.
HCVMAP (Web) –specialized database for collecting and processing of the information for antigenic mapping of hepatitis C proteins.
BIOGENPHARM –program for generating virtual libraries of macrolides based on in silico manipulation of poliketidsintazami and selection of compounds with the desired properties.
V.V. Poroikov during the lecture told that the laboratory is mainly engaged in computer design, the models of interconnections of molecular structure and biological activity are built, and on their base virtual screening is conducted. In particular, using the PASS can be predicted more than 4 thousand types of biological activity.
With that it is possible to assess the impact of one ligand on many targets or look for substances that potentially have a combination of pharmacological effects. The estimated spectrum of activity also includes side effects, toxicity, interactions with enzymes and substances that transport them to the target, drugs metabolism in the body.