Application of the methods of molecular modeling to the search for new biologically active substances

Abstract

The searching for new chemical compounds possessing specific biological activity is a complex problem that needs the usage of modern methods of molecular modeling. In particular, for the prupose of searching for potentially active compounds for whole class of SH2 domains, a comparison of all available structures, their cluster analysis, molecular docking, selection of all possible pharmacophore models and GTM prediction were done. Obtained results testify to the considerable variability of binding of SH2 domains.

Keywords

• biologically active compounds
• GTM prediction
• molecular modeling
• pharmacophore models
• SH2 domains