Machine learning methods and docking for predicting human pregnane X receptor activation.
Khandelwal A, Krasowski MD, Reschly EJ, Sinz MW, Swaan PW, Ekins S, Chem Res Toxicol, 2008 Jul - link

A combination of docking, QM/MM methods, and MD simulation for binding affinity estimation of metalloprotein ligands.
Khandelwal A, Lukacova V, Comez D, Kroll DM, Raha S, Balaz S, J Med Chem, 2005 Aug 25 - link