Abstract

AN OVERVIEW OF COMPUTATIONAL DOCKING IN DRUG DISCOVERY

M. Gnana Ruba Priya*, Hemanth, Chinju Susan Chacko and Shravya Lakshmi S.

ABSTRACT

Molecular docking is one of the most frequently used methods in structure-based drug design[1], due to its ability to predict the binding-conformation of small molecule ligands to the appropriate target binding site This article has basic information on molecular docking, Characterisation of the binding behaviour plays an important role in rational design of drugs as well as to elucidate fundamental biochemical processes. Molecular docking software mainly used in drug development. molecular modeling[3], types of docking, molecular docking models, basic requirements of molecular docking, molecular approach, applications, evaluation and software available for molecular docking such as DOCK, ICM, FleX, Hammerhead, MCDock, Surflex, SLIDE, AutoDock, GemDock, Gold, Glide.

Keywords: Molecular docking, Molecular Modeling, Ligand, Protein binding, Drug design.