Use of chemoinformatics and bioinformatics databases in the processes of computer-aided drug design (review)

Abstract

The introduction of molecular modeling methods into the computer-aided drug discovery (CADD) process allows to minimize the time and costs for construction and development of new biologically active substances in comparison with traditional experimental approaches. In silico drug development process includes the identification of potential biological targets for drug candidates and the combinatorial libraries creation of low molecular weight compounds followed by their virtual screening to selected macromolecules. This approach becomes possible due to the availability of information about the three-dimensional chemical structures of ligands and biomolecules. In this context, freely available chemoinformatics and bioinformatics databases are the highly effective resources for use at various stages of the rational drug design process. The aim of this review was to consider the main approaches towards the application of molecular modeling methods in the process of rational drug discovery, as well as to analyse and summarize information concerning modern chemoinformatics and bioinformatics databases, which are freely available and widely used at all stages of the search and development of potential drug candidates. In the process of the review preparation we used a complex of general scientific methods of searching and systematizing literary references, analysis and comparison of information from various sources, generalization with the indication of development trends, selection of new and promising research directions. This review also describes the main modern freely available chemoinformatics and bioinformatics databases. These information resources are widely used for ligand-based and receptor-based virtual screening, which are the main approaches in the process of computer-aided drag design. Successes in the development of organic synthesis, high-throughput screening, experimental biology, chemistry, and medicine, as well as the development and implementation of new approaches and tools in chemoinformatics and bioinformatics, Big Data and information technologies achievements have created the basis for the development and increasing updating of highly efficient and curated databases. Freely available chemoinformatics and bioinformatics database resources are widely used in the processes of in silico discovery and improvement of potential drug candidate.