Repositioning different chemical classes for Anti-TB virtual screening.
The class of compounds to which my work is focused are phytochemicals. As the nature plays an important role in providing large number of chemical diverse compounds and therefore exploring these compounds becomes a sole interest because of their wide therapeutics bio-activities found in literature and in Ayurveda.
Collection and compilation of these chemical entities is a time taking process because most of these compounds are found in image formats and not in Structure coordinate file. Therefore it is important to compile all of them in a standard SDF (Structure Definition file).
The next important step is MODEL generation using Artificial Intelligence (AI) techniques using a set of Pharmacophore fingerprints, Weighted burden which forms the Descriptors to classify the molecules as Active & Inactive.