Application of Molecular Descriptors in Modern Computational Drug Design -An Overview

摘要

The last decade witnessed several scientific experiments with the aim to correlate the structure of chemical entities to their biological activities, toxicities and other molecular properties. Chemical species are mathematically represented based on specified algorithms in molecular descriptors. They play extremely important role in the field of chemistry, pharmacy, environmental toxicology and health research. Till today, more than 5000 molecular descriptors being reported and are calculated mainly using dedicated software's, which are run on advanced machines. Molecular descriptors play important roles in the fields of quantitative structure-activity relationship studies (QSAR) as well as quantitative structure- property relationship studies (QSPRs).The path breaking progress in the field of chemoinformatics has showed us new paths for identifying key links between the molecular structure and their biological properties. In the present review, some of the pharmaceutically important molecular descriptors and their applications are presented.