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Chemo Informatics QSAR Analysis of Nitroaromatic Compounds Toxicity

G.Ayyapan

The use of information technology and management has become a critical part of the drug discovery process. The rational design of new drug molecules involves input from various branches of science. In this context the information and management of bio and chemical information have become the integral part. 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. 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, 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 DFT based chemical reactivity descriptors and the application of these descriptors towards the prediction of chemical reactivity, especially in the prediction of toxicity and biological activities of nitroaromatic compounds