W. Patrick Walters

8.5k total citations · 4 hit papers
54 papers, 5.6k citations indexed

About

W. Patrick Walters is a scholar working on Computational Theory and Mathematics, Molecular Biology and Materials Chemistry. According to data from OpenAlex, W. Patrick Walters has authored 54 papers receiving a total of 5.6k indexed citations (citations by other indexed papers that have themselves been cited), including 42 papers in Computational Theory and Mathematics, 35 papers in Molecular Biology and 20 papers in Materials Chemistry. Recurrent topics in W. Patrick Walters's work include Computational Drug Discovery Methods (42 papers), Machine Learning in Materials Science (14 papers) and Protein Structure and Dynamics (13 papers). W. Patrick Walters is often cited by papers focused on Computational Drug Discovery Methods (42 papers), Machine Learning in Materials Science (14 papers) and Protein Structure and Dynamics (13 papers). W. Patrick Walters collaborates with scholars based in United States, Switzerland and Sweden. W. Patrick Walters's co-authors include Mark A. Murcko, Paul S. Charifson, Matthew T. Stahl, Mark Namchuk, Regina Barzilay, Emanuele Perola, Ajay, Jonathan Weiss, Jeremy Green and Michael K. Gilson and has published in prestigious journals such as Journal of the American Chemical Society, Nucleic Acids Research and Nature Materials.

In The Last Decade

W. Patrick Walters

53 papers receiving 5.3k citations

Hit Papers

align trajectories

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if it has ≥500 total citations, achieves ≥1.5× the top-1% citation threshold for papers in the same subfield and year (this is the minimum needed to enter the top 1%, not the average within it), or reaches the top citation threshold in at least one of its specific research topics.

Virtual screening—an overview

1998 698 citations W. Patrick Walters, Mark A. Murcko et al. profile →
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins

1999 517 citations Paul S. Charifson, Mark A. Murcko et al. profile →
Rethinking drug design in the artificial intelligence era

2019 496 citations W. Patrick Walters et al. profile →
What Do Medicinal Chemists Actually Make? A 50-Year Retrospective

2011 303 citations W. Patrick Walters, Mark A. Murcko et al. profile →

Peers

Countries citing papers authored by W. Patrick Walters

Since Specialization

Citations

This map shows the geographic impact of W. Patrick Walters's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by W. Patrick Walters with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites W. Patrick Walters more than expected).

Fields of papers citing papers by W. Patrick Walters

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by W. Patrick Walters. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by W. Patrick Walters. The network helps show where W. Patrick Walters may publish in the future.

Co-authorship network of co-authors of W. Patrick Walters

This figure shows the co-authorship network connecting the top 25 collaborators of W. Patrick Walters. A scholar is included among the top collaborators of W. Patrick Walters based on the total number of citations received by their joint publications. Widths of edges represent the number of papers authors have co-authored together. Node borders signify the number of papers an author published with W. Patrick Walters. W. Patrick Walters is excluded from the visualization to improve readability, since they are connected to all nodes in the network.

All Works

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20 of 20 papers shown

#	Work	Indexed citations
1	Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery 2025 ·Journal of Chemical Information and Modeling ·Jeremy R. Ash, (unknown), Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, (unknown), Jacqueline M. Hughes‐Oliver, W. Patrick Walters	6
2	The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks 2025 ·Journal of Chemical Information and Modeling ·Christian Krämer, John D. Chodera, Kelly L. Damm‐Ganamet, Michael K. Gilson, (unknown), Uta Lessel, Richard A. Lewis, David L. Mobley, Eva Nittinger, Adam Pecina, Matthieu Schapira, W. Patrick Walters	6
3	Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning 2025 ·Science Advances ·G.J. Correy, (unknown), (unknown), Stefan Gahbauer, (unknown), (unknown), Priyadarshini Jaishankar, (unknown), Brian Goldman, (unknown), (unknown), Dmytro S. Radchenko, Yurii S. Moroz, Alan Ashworth, Patrick Riley, Brian K. Shoichet, Adam R. Renslo, W. Patrick Walters, James S. Fraser	2
4	Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries 2025 ·Journal of Cheminformatics ·Hongtao Zhao, Eva Nittinger, M. C. Yu, Symon Gathiaka, W. Patrick Walters, Christian Tyrchan	0
5	BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data 2024 ·Nucleic Acids Research ·Tiqing Liu, (unknown), S.K. Burley, (unknown), Christopher Southan, W. Patrick Walters, Michael K. Gilson	35
6	Exploring the combinatorial explosion of amine–acid reaction space via graph editing 2024 ·Communications Chemistry ·Rui Zhang, Babak Mahjour, (unknown), (unknown), Tim Hopper, Brian Kelley, W. Patrick Walters, Tim Cernak	6
7	A call for an industry-led initiative to critically assess machine learning for real-world drug discovery 2024 ·Nature Machine Intelligence ·(unknown), Jeremy R. Ash, Matteo Aldeghi, Raquel Rodríguez-Pérez, Cheng Fang, Alan C. Cheng, (unknown), Djork-Arné Clevert, Ola Engkvist, W. Patrick Walters	6
8	Assessment of protein–ligand complexes in CASP15 2023 ·Proteins Structure Function and Bioinformatics ·Xavier Robin, Gabriel Studer, Janani Durairaj, Jérôme Eberhardt, Torsten Schwede, W. Patrick Walters	25
9	Comparing classification models—a practical tutorial 2021 ·Journal of Computer-Aided Molecular Design ·W. Patrick Walters	6
10	Applications of Deep Learning in Molecule Generation and Molecular Property Prediction 2020 ·Accounts of Chemical Research ·W. Patrick Walters, Regina Barzilay	233
11	Opportunities and challenges using artificial intelligence in ADME/Tox 2019 ·Nature Materials ·Barun Bhhatarai, W. Patrick Walters, Cornelis E. C. A. Hop, (unknown), Sean Ekins	84
12	D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies 2017 ·Journal of Computer-Aided Molecular Design ·Zied Gaieb, Shuai Liu, Symon Gathiaka, Michael Chiu, Huanwang Yang, Chenghua Shao, Victoria A. Feher, W. Patrick Walters, Bernd Kuhn, M.G. Rudolph, S.K. Burley, Michael K. Gilson, Rommie E. Amaro	144
13	Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact 2016 ·Journal of Computer-Aided Molecular Design ·Georgia B. McGaughey, W. Patrick Walters	3
14	D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions 2016 ·Journal of Computer-Aided Molecular Design ·Symon Gathiaka, Shuai Liu, Michael Chiu, Huanwang Yang, Jeanne A. Stuckey, (unknown), (unknown), (unknown), James B. Dunbar, Heather A. Carlson, S.K. Burley, W. Patrick Walters, Rommie E. Amaro, Victoria A. Feher, Michael K. Gilson	159
15	Alpha shock 2012 ·Journal of Computer-Aided Molecular Design ·Mark A. Murcko, W. Patrick Walters	4
16	Kinase Chemogenomics: Targeting the Human Kinome for Target Validation and Drug Discovery 2004 ·Mini-Reviews in Medicinal Chemistry ·Ernst ter Haar, W. Patrick Walters, S. Pazhanisamy, Parham Taslımı, (unknown), Guy W. Bemis, Francesco G. Salituro, Scott L. Harbeson	24
17	Prediction of ‘drug-likeness’ 2002 ·Advanced Drug Delivery Reviews ·W. Patrick Walters, Mark A. Murcko	342
18	Filtering databases and chemical libraries 2000 ·Molecular Diversity ·Paul S. Charifson, W. Patrick Walters	12
19	MOUSE-III: Learning rules of conformational analysis from X-ray data 1994 ·Journal of Molecular Graphics ·W. Patrick Walters, Daniel P. Dolata	1
20	Short-term learning in conformational analysis 1993 ·Journal of Molecular Graphics ·(unknown), W. Patrick Walters	2

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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