Computer Aided Drug Design

Computer aided drug designing is an alternative to high throughput screening provide the structure of drug target is known. X-ray crystallography and NMR verified protein 3-D structures are increases very rapidly which provides the basis for structure based drug designing. These proteins can be used as a drug target to design potential ligand/inhibitor that can best fit in binding site of protein. Structure of the target in the presence of a ligand provide important insight into the geometric fit of ligand into the binding site, low-energy conformation, ideal molecular electrostatic potentials, the presence of charged and/or neutral hydrogen bonds between functional groups, and hydrophobic interactions between lipophilic surfaces. Application of computer in drug discovery has marked a revolutionary change in process of drug designing. But, now the drug discovery process has become reliable, accurate and cost effective due to availability of large amount of genomic and proteomic information, application of tools for modeling, ligand designing, pharmacophore mapping, protein-ligand simulation, molecular descritpors and toxicity prediction. This book will be useful to Chemistry and Pharmacy students studying this fascinating field of Computer aided drug designing and development.