Application of new informatics tools for identifying allosteric lead ligands of the c-Src kinase
Lili X. Peng, Morgan Lawrenz, Diwakar Shukla, Grace W. Tang, Vijay S. Pande, Russ B. Altman
The paper identifies sixteen allosteric lead ligands of c-Src kinase using MD simulations, Markov State Models, and ligand screening from the ZINC database.
bioRxiv · Feb 2, 2016 · PreprintBioinformatics