Works by Walters, W. Patrick

Results: 14

A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance.

Published in:

Proteins, 2004, v. 56, n. 2, p. 235, doi. 10.1002/prot.20088

By:

Perola, Emanuele;
Walters, W. Patrick;
Charifson, Paul S.

Publication type:

Article

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 1, doi. 10.1007/s10822-018-0180-4

By:

Gaieb, Zied;
Parks, Conor D.;
Chiu, Michael;
Yang, Huanwang;
Shao, Chenghua;
Walters, W. Patrick;
Lambert, Millard H.;
Nevins, Neysa;
Bembenek, Scott D.;
Ameriks, Michael K.;
Mirzadegan, Tara;
Burley, Stephen K.;
Amaro, Rommie E.;
Gilson, Michael K.

Publication type:

Article

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 1, doi. 10.1007/s10822-017-0088-4

By:

Gaieb, Zied;
Liu, Shuai;
Gathiaka, Symon;
Chiu, Michael;
Yang, Huanwang;
Shao, Chenghua;
Feher, Victoria A.;
Walters, W. Patrick;
Kuhn, Bernd;
Rudolph, Markus G.;
Burley, Stephen K.;
Gilson, Michael K.;
Amaro, Rommie E.

Publication type:

Article

Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 3, p. 293, doi. 10.1007/s10822-016-9994-0

By:

McGaughey, Georgia;
Patrick Walters, W.

Publication type:

Article

Alpha shock.

Published in:

Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 1, p. 97, doi. 10.1007/s10822-011-9532-z

By:

Murcko, Mark;
Patrick Walters, W.

Publication type:

Article

Exploring the combinatorial explosion of amine–acid reaction space via graph editing.

Published in:

Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01101-w

By:

Zhang, Rui;
Mahjour, Babak;
Outlaw, Andrew;
McGrath, Andrew;
Hopper, Tim;
Kelley, Brian;
Walters, W. Patrick;
Cernak, Tim

Publication type:

Article

Assessment of protein–ligand complexes in CASP15.

Published in:

Proteins, 2023, v. 91, n. 12, p. 1811, doi. 10.1002/prot.26601

By:

Robin, Xavier;
Studer, Gabriel;
Durairaj, Janani;
Eberhardt, Jerome;
Schwede, Torsten;
Walters, W. Patrick

Publication type:

Article

BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data.

Published in:

Nucleic Acids Research, 2025, v. 53, n. D1, p. D1633, doi. 10.1093/nar/gkae1075

By:

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

Publication type:

Article

Critical assessment of AI in drug discovery.

Published in:

Expert Opinion on Drug Discovery, 2021, v. 16, n. 9, p. 937, doi. 10.1080/17460441.2021.1915982

By:

Walters, W. Patrick;
Barzilay, Regina

Publication type:

Article

Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 9, p. 623, doi. 10.1007/s10822-022-00473-2

By:

Shanmugasundaram, Veerabahu;
Bajorath, Jürgen;
Christoffersen, Ralph E.;
Petke, James D.;
Howe, W. Jeffrey;
Johnson, Mark A.;
Agrafiotis, Dimitris K.;
Lee, Pil;
Kuhn, Leslie A.;
Goodwin, Jay T.;
Holloway, M. Katharine;
Doman, Thompson N.;
Walters, W. Patrick;
Schreyer, Suzanne;
Medina-Franco, José L.;
Martinez-Mayorga, Karina;
Restifo, Linda L.

Publication type:

Article

Comparing classification models—a practical tutorial.

Published in:

Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 5, p. 381, doi. 10.1007/s10822-021-00417-2

By:

Patrick Walters, W.

Publication type:

Article

D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 99, doi. 10.1007/s10822-020-00289-y

By:

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

Publication type:

Article

A guide to drug discovery: Designing screens: how to make your hits a hit.

Published in:

Nature Reviews Drug Discovery, 2003, v. 2, n. 4, p. 259, doi. 10.1038/nrd1063

By:

Walters, W. Patrick;
Namchuk, Mark

Publication type:

Article

Assessing the impact of generative AI on medicinal chemistry.

Published in:

2020

By:

Walters, W. Patrick;
Murcko, Mark

Publication type:

Letter