Murcko, Mark

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

Wang, L., Wu, Y., Deng, Y., Kim, B., Pierce, L., Krilov, G., Lupyan, D., Robinson, S., Dahlgren, M. K., Greenwood, J., et al. (2015) · Journal of the American Chemical Society

Computational Drug Discovery MethodsAdvanced Chemical Physics Studies

Cited by 1,313

Consensus scoring: a method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

Charifson, P. S., Corkery, J. J., Murcko, M. A., & Walters, W. P. (1999) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 698

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

Ajay, Walters, W. P., & Murcko, M. A. (1998) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 484

Assessing the impact of generative AI on medicinal chemistry

Walters, W. P., & Murcko, M. (2020) · Nature Biotechnology

Computational Drug Discovery MethodsArtificial Intelligence in Healthcare and Education

Cited by 262

Abstract 3327: Discovery and characterization of the potent, allosteric SHP2 inhibitor GDC-1971 for the treatment of RTK/RAS driven tumors

Williams, B., Taylor, A., Orozco, O., Owen, C., Kelley, E., Lescarbeau, A., Shortsleeves, K., Kipp, R., Nguyen, V., Brophy, E., et al. (2022) · Cancer Research

Protein Tyrosine PhosphatasesProtein Kinase Regulation and GTPase Signaling

Cited by 7