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Biological and Medicinal Chemistry

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W. Patrick Walters

3 results in Authors: W. Patrick Walters

Theoretical and Computational Chemistry

D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

conor parks, Zied Gaieb, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Johanna M. Jansen, Georgia McGaughey, Richard A. Lewis, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie Amaro, Michael Gilson

Version 1 posted 19 December 2019

1,118

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Biological and Medicinal Chemistry

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

Version 2 posted 07 November 2024

3,274

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Biological and Medicinal Chemistry

BindingDB in 2024: a FAIR Knowledgebase of Protein-Small Molecule Binding Data

Tiqing Liu, Linda Hwang, Stephen K Burley, Carmen I Nitsche, Christopher Southan, W. Patrick Walters, Michael K. Gilson

Version 1 posted 13 September 2024

425

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