Riley, Patrick

Molecular graph convolutions: moving beyond fingerprints

Kearnes, S., McCloskey, K., Berndl, M., Pande, V., & Riley, P. (2016) · Journal of Computer-Aided Molecular Design

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 1,631

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Ackloo, S., Al-awar, R., Amaro, R. E., Arrowsmith, C. H., Azevedo, H., Batey, R. A., Bengio, Y., Betz, U. A. K., Bologa, C. G., Chodera, J. D., et al. (2022) · Nature Reviews Chemistry

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 112

Quantum optimization with a novel Gibbs objective function and ansatz architecture search

Li, L., Fan, M., Coram, M., Riley, P., & Leichenauer, S. (2020) · Physical Review Research

Quantum Computing Algorithms and ArchitectureQuantum many-body systems

Cited by 98

A resource to enable chemical biology and drug discovery of WDR Proteins

Ackloo, S., Li, F., Szewczyk, M., Seitova, A., Loppnau, P., Zeng, H., Xu, J., Ahmad, S., Arnautova, Y. A., Baghaie, A., et al. (2024) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsProtein Degradation and Inhibitors

Cited by 24