Application of quantum chemical descriptors in computational medicinal chemistry and chemoinformatics

Abstract

During the practice of chemoinformatics, it has been realized that molecular diversity is an essential feature to characterize the reactivity of the molecules. In addition, it is of utmost importance to enrich potential libraries with those molecules which could be converted to suitable drug candidates or omited as toxins. In addition, a paradigm shift in structure-activity relationship has resulted in the integration of various descriptors and quantum chemical descriptors based drug development activities into early stages of lead discovery. In particular, various descriptors are being developed and used to help identify and screen out compounds that are unlikely to become drugs/toxins. This paper highlights the development of recent Density Functional Theory (DFT) based chemical reactivity descriptors and the applications of these descriptors towards the prediction of chemical reactivity, especially in the prediction of toxicity, biological activities and other chemical informatic properties as well as reactive site and group identification and recent developments towards recognition of potentially toxic molecules. Bridging experimental knowledge with effective computational information, management and prediction of various aspects of molecular reactivities thus facilitates the rapid and cost-effective processes and helps focus attention on interesting molecules.