Apurba K Bhattacharjee

Computational Chemistry Scientific Research Services.

In silico three dimensional pharmacophore modeling with quantum chemically derived stereo-electronic profiles of bioactive compounds and virtual screening of compound libraries to identify potentially active novel compounds. It includes structure-based and analog-based therapeutic design with in silico ADME/Toxicity evaluations and "docking" of potential hits in the identified biochemical targets. Recent research areas included discovery of subtype specific antagonists of muscarinic receptors, novel acetyl cholinesterase (AChE) reactivators against OP-agents, and inhibitors of AChE for potential therapeutics of neurologic disorders. The research involves detailed quantum chemical computations using Gaussian packages, and in silico procedures for development of pharmacophores, calculations