Molecular modelling of receptors of physiologically active compounds for medicinal chemistry purposes

A general strategy of molecular modelling of biological receptors and their interaction with ligands is considered. Procedures for construction of protein 3D models, molecular docking, model quality assessment and determination of the free energy of protein binding with ligands are discussed. Methods of molecular design of novel drugs based on molecular models of biological targets, namely, virtual screening and de novo design are presented. Application of the approaches listed above to modelling of a number of pharmacologically significant receptors, analysis of receptor–ligand interactions and design of novel biologically active organic compounds is exemplified.