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 France. W. Patrick Walters's co-authors include Mark A. Murcko, Paul S. Charifson, Matthew T. Stahl, Mark Namchuk, Regina Barzilay, Emanuele Perola, Ajay, Jeremy Green, Jonathan Weiss 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

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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 Mark A. Murcko, W. Patrick Walters et al. Journal of Medicinal Chemistry profile →
Rethinking drug design in the artificial intelligence era

2019 496 citations W. Patrick Walters, Johanna M. Jansen et al. Nature Reviews Drug Discovery profile →
What Do Medicinal Chemists Actually Make? A 50-Year Retrospective

2011 303 citations W. Patrick Walters, Mark A. Murcko et al. Journal of Medicinal Chemistry profile →

Author Peers

Peers are selected by citation overlap in the author's most active subfields. citations · hero ref

Author						Papers	Cites
W. Patrick Walters	3.5k	3.2k	1.2k	1.1k	549	54	5.6k
Craig A. James	3.2k 0.9×	3.7k 1.1×	1.1k 0.9×	1.4k 1.3×	808 1.5×	19	7.7k
Xiaomin Luo	2.9k 0.8×	5.1k 1.6×	1.1k 0.9×	1.2k 1.1×	685 1.2×	251	8.4k
Lingle Wang	2.3k 0.7×	5.0k 1.6×	1.3k 1.1×	1.2k 1.1×	490 0.9×	59	7.6k
Louisa J. Bellis	4.8k 1.4×	4.4k 1.4×	1.2k 1.0×	717 0.7×	1000 1.8×	11	6.7k
Mark Davies	4.7k 1.3×	4.4k 1.4×	1.1k 0.9×	706 0.7×	1.0k 1.8×	44	7.0k
Petra Schneider	2.6k 0.7×	3.1k 1.0×	847 0.7×	1.0k 1.0×	996 1.8×	137	5.9k
Ansgar Schuffenhauer	2.9k 0.8×	2.7k 0.9×	855 0.7×	1.1k 1.1×	1.0k 1.9×	56	4.8k
A. Patrícia Bento	5.2k 1.5×	5.7k 1.8×	1.4k 1.1×	1.2k 1.1×	1.1k 1.9×	23	9.1k
Marcel L. Verdonk	3.3k 0.9×	4.7k 1.4×	1.1k 0.9×	1.4k 1.3×	775 1.4×	54	6.7k
Lianyi Han	3.0k 0.9×	4.5k 1.4×	633 0.5×	572 0.5×	734 1.3×	82	7.6k

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

Ash, Jeremy R., Raquel Rodríguez-Pérez, Matteo Aldeghi, et al.. (2025). Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery. Journal of Chemical Information and Modeling. 65(18). 9398–9411. 6 indexed citations

Krämer, Christian, John D. Chodera, Kelly L. Damm‐Ganamet, et al.. (2025). The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks. Journal of Chemical Information and Modeling. 65(5). 2180–2190. 6 indexed citations

Correy, G.J., Stefan Gahbauer, Priyadarshini Jaishankar, et al.. (2025). Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning. Science Advances. 11(22). eads7187–eads7187. 2 indexed citations

Liu, Tiqing, et al.. (2024). BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data. Nucleic Acids Research. 53(D1). D1633–D1644. 35 indexed citations

Zhang, Rui, Babak Mahjour, Tim Hopper, et al.. (2024). Exploring the combinatorial explosion of amine–acid reaction space via graph editing. Communications Chemistry. 7(1). 22–22. 6 indexed citations

Ash, Jeremy R., Matteo Aldeghi, Raquel Rodríguez-Pérez, et al.. (2024). A call for an industry-led initiative to critically assess machine learning for real-world drug discovery. Nature Machine Intelligence. 6(10). 1120–1121. 6 indexed citations

Robin, Xavier, Gabriel Studer, Janani Durairaj, et al.. (2023). Assessment of protein–ligand complexes in CASP15. Proteins Structure Function and Bioinformatics. 91(12). 1811–1821. 25 indexed citations

Bender, Andreas, Nadine Schneider, Marwin Segler, et al.. (2022). Evaluation guidelines for machine learning tools in the chemical sciences. Nature Reviews Chemistry. 6(6). 428–442. 90 indexed citations

Walters, W. Patrick & Regina Barzilay. (2020). Applications of Deep Learning in Molecule Generation and Molecular Property Prediction. Accounts of Chemical Research. 54(2). 263–270. 233 indexed citations

10.

parks, conor, Zied Gaieb, Michael Chiu, et al.. (2020). D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies. Journal of Computer-Aided Molecular Design. 34(2). 99–119. 85 indexed citations

11.

Bhhatarai, Barun, et al.. (2019). Opportunities and challenges using artificial intelligence in ADME/Tox. Nature Materials. 18(5). 418–422. 84 indexed citations

12.

Walters, W. Patrick. (2018). Virtual Chemical Libraries. Journal of Medicinal Chemistry. 62(3). 1116–1124. 139 indexed citations

13.

McGaughey, Georgia B. & W. Patrick Walters. (2016). Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact. Journal of Computer-Aided Molecular Design. 31(3). 293–300. 3 indexed citations

14.

Gathiaka, Symon, Shuai Liu, Michael Chiu, et al.. (2016). D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions. Journal of Computer-Aided Molecular Design. 30(9). 651–668. 159 indexed citations

15.

Walters, W. Patrick. (2012). Going further than Lipinski's rule in drug design. Expert Opinion on Drug Discovery. 7(2). 99–107. 208 indexed citations

16.

Murcko, Mark A. & W. Patrick Walters. (2012). Alpha shock. Journal of Computer-Aided Molecular Design. 26(1). 97–102. 4 indexed citations

17.

Haque, Imran S., Vijay S. Pande, & W. Patrick Walters. (2011). Anatomy of High-Performance 2D Similarity Calculations. Journal of Chemical Information and Modeling. 51(9). 2345–2351. 27 indexed citations

18.

Walters, W. Patrick & Mark Namchuk. (2003). Designing screens: how to make your hits a hit. Nature Reviews Drug Discovery. 2(4). 259–266. 279 indexed citations

19.

Walters, W. Patrick & Mark A. Murcko. (2002). Prediction of ‘drug-likeness’. Advanced Drug Delivery Reviews. 54(3). 255–271. 342 indexed citations

20.

Walters, W. Patrick, et al.. (1999). Recognizing molecules with drug-like properties. Current Opinion in Chemical Biology. 3(4). 384–387. 212 indexed citations

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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