Molecular Docking Stimulation of Drugs

Abstract

Molecular docking has become an increasingly important tool in drug discovery. In this review, we present a brief introduction to available molecular docking methods, along with their development and applications in drug discovery. Relevant basic theories, including sampling algorithms and scoring functions, are summarized. The differences and performance of available docking software are also discussed. Flexible receptor molecular docking approaches, particularly that involving backbone flexibility in receptors, remain a major challenge for current docking methods. A recently developed Local Move Monte Carlo (LMMC)-based approach is introduced as a potential solution to flexible receptor docking problems. Finally, three application examples of molecular docking approaches in drug discovery are presented.