Cheminformatics and Comparative Quantitative Structure-Activity Relationship
Rajni Garg · ACS symposium series · 2005
Cheminformatics encompasses the design, organization, storage, management, retrieval, analysis, dissemination, visualization and use of chemical information. Various tasks involved in cheminformatics are data mining, docking, defining quantitative structure-activity relationships (QSAR), pharmacophore mapping, and structure/substructure searching,. There are many approaches to QSAR and several programs available in the market. One such program is CQSAR that has been used to develop a CQSAR database that organizes QSAR from cheminformatics point in the area of physical-chemical and biological-chemical interactions. This database not only keeps account of what has been happening in the QSAR research but also provide numerous possibilities for comparing results from all kinds of biological systems (DNA, enzymes, receptors, cells, Human) with hydrophobic, electronic, and steric properties of the molecules. In this chapter the salient features of CQSAR program and database are considered in brief to illustrate its application in drug discovery, followed by a discussion of important physicochemical parameters (molecular descriptors) employed in developing QSAR. At the end "comparative QSAR of anti-HIV protease inhibitors" exemplify the role of cheminformatics and CQSAR in drug-design.