Walters, W. Patrick

Rethinking drug design in the artificial intelligence era

Schneider, P., Walters, W. P., Plowright, A. T., Sieroka, N., Listgarten, J., Goodnow, R. A., Fisher, J., Jansen, J. M., Duca, J. S., Rush, T. S., et al. (2020) · Nature Reviews Drug Discovery

Computational Drug Discovery MethodsArtificial Intelligence in Healthcare and Education

Cited by 894

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

D3R grand challenge 2015: evaluation of protein-ligand pose and affinity predictions.

Gathiaka, S., Liu, S., Chiu, M., Yang, H., Stuckey, J. A., Kang, Y. N., Delproposto, J., Kubish, G., Dunbar, J. B., Carlson, H. A., et al. (2016) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 207

D3R grand challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.

Gaieb, Z., Liu, S., Gathiaka, S., Chiu, M., Yang, H., Shao, C., Feher, V. A., Walters, W. P., Kuhn, B., Rudolph, M. G., et al. (2018) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsProtein Structure and Dynamics

Cited by 193

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