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Province/state:Karnataka
City:Bangalore
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Predictive computational modeling encompasses all of the work in the Jain Lab. This takes primary form in algorithmic approaches for drug discovery. The primary areas of research in the lab are: 1) methods for docking small molecules to proteins using empirically derived scoring functions, 2) methods for inducing the shape of a protein binding pocket given the structures and affinities of ligands that bind the pocket competitively, 3) generalized surface-based approaches to computing molecular similarity, both among small molecules and proteins, 4) approaches for modeling and prediction of polypharmacology based on molecular structure, and 5) applications of such methods for cancer drug discovery. All of the approaches share their roots in the use of sophisticated computational algorithms involving object representation, function optimiza Click for details>>
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