A computational protocol which comprises docking of ligands to heme-containing CYPs. SOM Prediction also offers prediction of binding energies through a newly developed scoring function, followed by analyses of the docked structures and molecular orbitals of the ligand molecules, for predicting the sites of metabolism (SOM) of ligands. The present methodology of SOM prediction could help drug designers at the stage of lead optimization.
Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, India; Supercomputing Facility for Bioinformatics & Computational Biology, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, India; Kusuma School of Biological Sciences, Indian Institute of Technology Delhi, Hauz Khas, New Delhi, India
SOM Prediction funding source(s)
This work is supported by grants from the Department of Biotechnology, Govt of India.