Abstract

Structure-based drug discovery has become a promising and efficient approach for identifying novel and potent drug candidates with less time and cost than conventional drug discovery approaches. It has been widely used in the pharmaceutical industry since it uses the 3D structure of biological protein targets and thereby allows us to understand the molecular basis of diseases. For the virtual identification of drug candidates based on structure, there are a few steps for protein and compound preparations to obtain accurate results. In this review, the software and webtools for the preparation and structure-based simulation are introduced. In addition, recent improvements in structure-based virtual screening, target library designing for virtual screening, docking, scoring, and post-processing of top hits are also introduced.

Keywords: Structure-based drug discovery, virtual screening, protein preparation, binding site identification, compound library preparation, docking and scoring.