AN OVERVIEW OF THE COMPUTER AIDED DRUG DESIGNING
Shainda Laeeq, Anup Kumar Sirbaiya, Hefazat Hussain Siddiqui, Syed Mehdi, Hasan A. Zaidi, C. GORDON HEWITT D. Sc. · 2014
This article is an overview on the computer aided drug designing, which can predict experimental results with reasonable accuracy and reduced time, cost and equipment. It identifies the new compound or optimize the lead compound that show significant inhibitory activity against a biological receptor. It provides specicifity of drug on the target whether it is ligand based or structure based screening. Computational molecular modeling methods attempt to predict these interactions and thus the binding affinities and conformation of protein-ligand complexes. Introduction to computer-aided drug design (CADD): In recent years, the field of computer-aided drug design (CADD) has grown rapidly, enhancing our understanding of complex biological processes and protein-ligand interactions. CADD can predict experimental results with reasonable accuracy and reduced time, cost and equipment. CADD continuously enhances the progress of drug discovery and refinement of therapeutic agents with many successful examples. Computational drug design has been widely used in the pharmaceutical industry to either identify new compounds or optimise lead compounds that show significant inhibitory activity against a target biological receptor. A small number of examples of these uses are included in Table 1. It is known that chemicals can bind to biological receptors and produce a specific therapeutic response. Drug design is often targeted against receptor molecules which are proteins. The ability of a ligand to bind to a specific protein is related to molecular structure, orientation and conformation. During the binding process, there are enthalpy and entropy changes in the protein-ligand system, associated with alteration of both intra- and inter-molecular structures of protein and ligand.