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Research Article Open access CC BY 4.0

Molecular Docking in Drug Discovery

Rani T. Bhagat, Santosh R. Butle, Deepak S. Khobragade, Sagar B. Wankhede, Chandani C. Prasad, Divyani S. Mahure, Ashwini V. Armarkar

Journal of Pharmaceutical Research International · pp. 46–58 · Published 3 Jun 2021

10.9734/jpri/2021/v33i30B31639

Abstract

In last few years the Computer Aided Drug Design and Discovery is many success rates. In academics and many pharmaceutical industries for drug lead discovery they adopt the Computational Drug Design. The modern era of drug discovery and development structural information play an important role. For visualization of 3D-structure of molecule different docking program are developed. The docking score is analysed by using computer-based drug design software. It is structure based virtual screening method for the orientation, conformation, position into a structure of target molecule. Ligand and Protein docking is new concept. Molecular docking method complication is optimization of lead molecule, biological pathway evaluation and de Novo drug design.

Molecular docking binding receptor rigid flexible

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