Computer-Aided Drug Design: An Innovative Tool for Modeling

Pranita P. Kore, Madhavi M. Mutha, Rishikesh V. Antre, Rajesh J. Oswal, Sandip S. Kshirsagar

Medicinal Chemistry Research Laboratory, JSPM’s Charak College of Pharmacy & Research, Pune, India.

DOI: 10.4236/ojmc.2012.24017                

Abstract

Strategies for CADD vary depending on the extent of structural and other information available regarding the target (enzyme/receptor) and the ligands. Computer-aided drug design (CADD) is an exciting and diverse discipline where various aspects of applied and basic research merge and stimulate each other. In the early stage of a drug discovery process, researchers may be faced with little or no structure activity relationship (SAR) information. The process by which a new drug is brought to market stage is referred to by a number of names most commonly as the development chain or “pipeline” and consists of a number of distinct stages. To design a rational drug, we must firstly find out which proteins can be the drug targets in pathogenesis. In present review we reported a brief history of CADD, DNA as target, receptor theory, structure optimization, structure-based drug design, virtual high-throughput screening (vHTS), graph machines.

Keywords

CADD; HTS; Software for General Purpose Molecular Modeling; SBDD

Conflicts of Interest

The authors declare no conflicts of interest.

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