Kavitha is a computational chemist with expertise in the design and optimization for potent and selective small molecules in an interdisciplinary team working on drug discovery projects. She combines structure-based, ligand-based drug design methods with molecular dynamics simulations to propose realistic and testable models after justifying known experimental data. She analyzes HTS hits for commonchemo-types, builds structure-activity relationships, develops a working hypothesis, while accounting for the mutational effects, conformationalchanges, and substrate selectivity determining residues at the binding pocket. She works closely with medicinal chemists managing chemistry services and also coordinates collaborative programs at CCBT.
She has contributed to the drug discovery efforts at St. Jude Children’s Research Hospital, Tennessee, U.S.A on various anticancer targets as a postdoctoral associate. She applied and implemented tools to identify distinguishing residues that contribute to selectivity among related protein family members as a post-doctoral fellow at A-STAR, Singapore.
Kavitha earned her PhD in the field of computer-aided drug design from Gyeongsang National University, South Korea.