Computer-Aided Drug Design An Innovative Tool for Modeling.docVIP

Open Journal of Medicinal Chemistry, 2012, 2, 139-148 /10.4236/ojmc.2012.24017 Published Online December 2012 (http://www.SciRP.org/journal/ojmc) 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 Email: rishiantre@ * Received October 1, 2012; revised November 5, 2012; accepted November 15, 2012 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 1. Introduction types of approach will now be considered and illustrated with some recent examples. All the world’s major pharmaceutical and biotechnology companies use computational design tools. At their lowest level the contributions represent the replacement of crude mechanical models by displays of structure which are a much more accurate reflection of molecular reality capa- ble of demonstrating mot