Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors. - Rengarajan Kavitha; Subramanian Karunagaran; Subramaniam Subhash Chandrabose; Keun Woo Lee; Chandrasekaran Meganathan (Biosyst., 2015)

Investigation on the isoform selectivity of novel kinesin-like protein 1 (KIF11) inhibitor using chemical feature based pharmacophore, molecular docking, and quantum mechanical studies. - Subramanian Karunagaran; Subramaniyan Subhashchandrabose; Keun Woo Lee; Chandrasekaran Meganathan (Comput. Biol. Chem., 2016)

Quantum mechanical approaches and molecular docking studies of metal based anticancer drugs cis-Diammine glycolato platinum and Diaminocyclohexane oxalatoplatinum structures. - Madhavi Sahadevan; Mullainathan Sundaram; Subramanian Karunagaran (Comput. Biol. Chem., 2023)