DRUG DEVELOPMENT BY IN SILICO METHODS.

Multicenter studies of the last decade have confirmed the direct relationship between the spatial structure of drug compounds and their biological activity. Aim - the relevance of this topic, on the one hand, is explained by the rapid development of new technologies, on the other hand, by a large number of researches works devoted to the study of the influence of stereoisomeric factors on the therapeutic effect and side effects of drugs. In recent decades, computational approaches have been used to reveal the relationship between the biological properties of substances and their structure and to quantitatively describe this relationship. Quantitative Structure - Activity Relationships (QSAR) is widely used in modern drug chemistry. In combination with molecular modeling techniques, this trend has been commonly referred to as in silico methods, which implies a preliminary search for drugs by computer only, prior to experimental screening. Hundreds of QSAR and molecular modeling programs have been developed around the world: dozens of specialized scientific journals are published dedicated to computer-based methods of searching for biologically active substances. Thousands of articles have been published demonstrating the results of successful application of QSAR methods in the search for new biologically active substances. There are currently more than 101 million known organic compounds in the world, and the known number of biological activities exceeds 25,000, so global experimental testing of all substances is impossible. Thus, the use of in silico methods to search for drugs, in particular, for the preliminary selection of unpromising compounds is super relevant.