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W

W. Patrick Walters

openadmet

34H-index
144Paper Count
8.5KCitation Count
Published Papers 59
Publication Date
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Mapping the avoid-ome: a systematic open-science approach to predictive ADMET
errNature Communications
IF15.7
err2026-05-25
err0
errOAAI
errJames S. Fraser; Steven Edgar; L. Naomi Handly; Sriram Kosuri; John D. Chodera; Mark Murcko; W. Patrick Walters
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errSave
Blind Challenges Let Us See the Path Forward for Predictive Models
errJournal of Chemical Information and Modeling
IF5.3
err2026-02-06
err0
errOAAI
errJohn D. Chodera; W. Patrick Walters; Sriram Kosuri; James S. Fraser
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errSave
Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries
errJournal of Cheminformatics
IF5.7
err2025-10-24
err0
errOAAI
errHongtao Zhao; Eva Nittinger; Melissa A. Yu; Symon Gathiaka; W. Patrick Walters; Christian Tyrchan
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errSave
Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries
errJournal of Cheminformatics
IF5.7
err2025-10-14
err0
errOAAI
errHongtao Zhao; Eva Nittinger; Melissa A. Yu; Symon Gathiaka; W. Patrick Walters; Christian Tyrchan
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errSave
CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13
errJournal of Chemical Information and Modeling
IF5.3
err2025-06-20
err0
PREAI
errOleksandra Herasymenko; Madhushika Silva; Abd Al-Aziz A. Abu-Saleh; Ayaz Ahmad; Jesus Alvarado-Huayhuaz; Oscar E. A. Arce; Roly J. Armstrong; Cheryl Arrowsmith; Kelly E. Bachta; Hartmut Beck; Denes Berta; Mateusz K. Bieniek; Vincent Blay; Albina Bolotokova; Philip E. Bourne; Marko Breznik; Peter J. Brown; Aaron D. G. Campbell; Emanuele Carosati; Irene Chau; Daniel J. Cole; Ben Cree; Wim Dehaen; Katrin Denzinger; Karina dos Santos Machado; Ian Dunn; Prasannavenkatesh Durai; Kristina Edfeldt; Aled Edwards; Darren Fayne; Daniel Felfoldi; Kallie Friston; Pegah Ghiabi; Elisa Gibson; Judith Günther; Anders Gunnarsson; Alexander Hillisch; Douglas R. Houston; Jan Halborg Jensen; Rachel J. Harding; Kate S. Harris; Laurent Hoffer; Anders Hogner; Joshua T. Horton; Scott Houliston; Judd F. Hultquist; Ashley Hutchinson; John J. Irwin; Marko Jukič; Shubhangi Kandwal; Andrea Karlova; Vittorio L. Katis; Ryan P. Kich; Dmitri Kireev; David Koes; Nicole L. Inniss; Uta Lessel; Sijie Liu; Peter Loppnau; Wei Lu; Sam Martino; Miles McGibbon; Jens Meiler; Akhila Mettu; Sam Money-Kyrle; Rocco Moretti; Yurii S. Moroz; Charuvaka Muvva; Joseph A. Newman; Leon Obendorf; Brooks Paige; Amit Pandit; Keunwan Park; Sumera Perveen; Rachael Pirie; Gennady Poda; Mykola Protopopov; Vera Pütter; Federico Ricci; Natalie J. Roper; Edina Rosta; Margarita Rzhetskaya; Yogesh Sabnis; Karla J. F. Satchell; Frederico Schmitt Kremer; Thomas Scott; Almagul Seitova; Casper Steinmann; Valerij Talagayev; Olga O. Tarkhanova; Natalie J. Tatum; Dakota Treleaven; Adriano Velasque Werhli; W. Patrick Walters; Xiaowen Wang; Jude Wells; Geoffrey Wells; Yvonne Westermaier; Gerhard Wolber; Lars Wortmann; Jixian Zhang; Zheng Zhao; Shuangjia Zheng; Matthieu Schapira
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Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World
errCHEMICAL RESEARCH IN TOXICOLOGY
IF3.8
err2025-05-02
err0
errOAAI
errSeal, Srijit; Mahale, Manas; Garcia-Ortegon, Miguel; Joshi, Chaitanya K.; Hosseini-Gerami, Layla; Beatson, Alex; Greenig, Matthew; Shekhar, Mrinal; Patra, Arijit; Weis, Caroline; Mehrjou, Arash; Badre, Adrien; Paisley, Brianna; Lowe, Rhiannon; Singh, Shantanu; Shah, Falgun; Johannesson, Bjarki; Williams, Dominic; Rouquie, David; Clevert, Djork-Arne; Schwab, Patrick; Richmond, Nicola; Nicolaou, Christos A.; Gonzalez, Raymond J.; Naven, Russell; Schramm, Carolin; Vidler, Lewis R.; Mansouri, Kamel; Walters, W. Patrick; Wilk, Deidre Dalmas; Spjuth, Ola; Carpenter, Anne E.; Bender, Andreas
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The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-02-14
err0
PREAI
errKramer, Christian; Chodera, John; Damm-Ganamet, Kelly L.; Gilson, Michael K.; Guenther, Judith; Lessel, Uta; Lewis, Richard A.; Mobley, David; Nittinger, Eva; Pecina, Adam; Schapira, Matthieu; Walters, W. Patrick
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errSave
BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data
errNUCLEIC ACIDS RESEARCH
IF13.1
err2024-11-22
err1
errOAAI
errLiu, Tiqing; Hwang, Linda; Burley, Stephen K.; Nitsche, Carmen, I; Southan, Christopher; Walters, W. Patrick; Gilson, Michael K.
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CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-11-05
err4
errOAAI
errLi, Fengling; Ackloo, Suzanne; Arrowsmith, Cheryl H.; Ban, Fuqiang; Barden, Christopher J.; Beck, Hartmut; Beranek, Jan; Berenger, Francois; Bolotokova, Albina; Bret, Guillaume; Breznik, Marko; Carosati, Emanuele; Chau, Irene; Chen, Yu; Cherkasov, Artem; Della Corte, Dennis; Denzinger, Katrin; Dong, Aiping; Draga, Sorin; Dunn, Ian; Edfeldt, Kristina; Edwards, Aled; Eguida, Merveille; Eisenhuth, Paul; Friedrich, Lukas; Fuerll, Alexander; Gardiner, Spencer S.; Gentile, Francesco; Ghiabi, Pegah; Gibson, Elisa; Glavatskikh, Marta; Gorgulla, Christoph; Guenther, Judith; Gunnarsson, Anders; Gusev, Filipp; Gutkin, Evgeny; Halabelian, Levon; Harding, Rachel J.; Hillisch, Alexander; Hoffer, Laurent; Hogner, Anders; Houliston, Scott; Irwin, John J.; Isayev, Olexandr; Ivanova, Aleksandra; Jacquemard, Celien; Jarrett, Austin J.; Jensen, Jan H.; Kireev, Dmitri; Kleber, Julian; Koby, S. Benjamin; Koes, David; Kumar, Ashutosh; Kurnikova, Maria G.; Kutlushina, Alina; Lessel, Uta; Liessmann, Fabian; Liu, Sijie; Lu, Wei; Meiler, Jens; Mettu, Akhila; Minibaeva, Guzel; Moretti, Rocco; Morris, Connor J.; Narangoda, Chamali; Noonan, Theresa; Obendorf, Leon; Pach, Szymon; Pandit, Amit; Perveen, Sumera; Poda, Gennady; Polishchuk, Pavel; Puls, Kristina; Puetter, Vera; Rognan, Didier; Roskams-Edris, Dylan; Schindler, Christina; Sindt, Francois; Spiwok, Vojtech; Steinmann, Casper; Stevens, Rick L.; Talagayev, Valerij; Tingey, Damon; Vu, Oanh; Walters, W. Patrick; Wang, Xiaowen; Wang, Zhenyu; Wolber, Gerhard; Wolf, Clemens Alexander; Wortmann, Lars; Zeng, Hong; Zepeda, Carlos A.; Zhang, Kam Y. J.; Zhang, Jixian; Zheng, Shuangjia; Schapira, Matthieu
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A call for an industry-led initiative to critically assess machine learning for real-world drug discovery
errNATURE MACHINE INTELLIGENCE
IF23.9
err2024-10-04
err0
PREAI
errWognum, Cas; Ash, Jeremy R.; Aldeghi, Matteo; Rodriguez-Perez, Raquel; Fang, Cheng; Cheng, Alan C.; Price, Daniel J.; Clevert, Djork-Arne; Engkvist, Ola; Walters, W. Patrick
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errSave
Thompson Sampling-An Efficient Method for Searching Ultralarge Synthesis on Demand Databases
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-05
err10
errOAAI
errKlarich, Kathryn; Goldman, Brian; Kramer, Trevor; Riley, Patrick; Walters, W. Patrick
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errSave
Exploring the combinatorial explosion of amine-acid reaction space via graph editing
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2024-02-03
err3
errOAAI
errZhang, Rui; Mahjour, Babak; Outlaw, Andrew; McGrath, Andrew; Hopper, Tim; Kelley, Brian; Walters, W. Patrick; Cernak, Tim
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errSave
Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3Kα Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia
errCANCER DISCOVERY
IF33.3
err2023-11-13
err14
errOAAI
errVarkaris, Andreas; Pazolli, Ermira; Gunaydin, Hakan; Wang, Qi; Pierce, Levi; Boezio, Alessandro A.; Bulku, Artemisa; Dipietro, Lucian; Fridrich, Cary; Frost, Adam; Giordanetto, Fabrizio; Hamilton, Erika P.; Harris, Katherine; Holliday, Michael; Hunter, Tamieka L.; Iskandar, Amanda; Ji, Yongli; Larivee, Alexandre; Larochelle, Jonathan R.; Lescarbeau, Andre; Llambi, Fabien; Lormil, Brenda; Mader, Mary M.; Mar, Brenton G.; Martin, Iain; Mclean, Thomas H.; Michelsen, Klaus; Pechersky, Yakov; Puente-Poushnejad, Erika; Raynor, Kevin; Rogala, Dipali; Samadani, Ramin; Schram, Alison M.; Shortsleeves, Kelley; Swaminathan, Sweta; Tajmir, Shahein; Tan, Gege; Tang, Yong; Valverde, Roberto; Wehrenberg, Bryan; Wilbur, Jeremy; Williams, Bret R.; Zeng, Hongtao; Zhang, Hanmo; Walters, W. Patrick; Wolf, Beni B.; Shaw, David E.; Bergstrom, Donald A.; Watters, James; Fraser, James S.; Fortin, Pascal D.; Kipp, D. Randal
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Assessment of protein-ligand complexes in CASP15
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2023-10-05
err11
errOAAI
errRobin, Xavier; Studer, Gabriel; Durairaj, Janani; Eberhardt, Jerome; Schwede, Torsten; Walters, W. Patrick
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Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2023-09-29
err16
PREAI
errTaylor, Alexander M.; Williams, Bret R.; Giordanetto, Fabrizio; Kelley, Elizabeth H.; Lescarbeau, Andre; Shortsleeves, Kelley; Tang, Yong; Walters, W. Patrick; Arrazate, Alfonso; Bowman, Christine; Brophy, Erin; Chan, Emily W.; Deshmukh, Gauri; Greisman, Jack B.; Hunsaker, Thomas L.; Kipp, D. Randal; Lopez-Larrocha, Pablo Saenz; Maddalo, Danilo; Martin, Iain J.; Maragakis, Paul; Merchant, Mark; Murcko, Mark; Nisonoff, Hunter; Nguyen, Vi; Nguyen, Vy; Orozco, Olivia; Owen, Christopher; Pierce, Levi; Schmidt, Molly; Shaw, David E.; Smith, Sherri; Therrien, Eric; Tran, John C.; Watters, Jim; Waters, Nigel J.; Wilbur, Jeremy; Willmore, Lindsay
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Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2022-09-17
err0
errOAAI
errShanmugasundaram, Veerabahu; Bajorath, Juergen; 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, Jose L.; Martinez-Mayorga, Karina; Restifo, Linda L.
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Evaluation guidelines for machine learning tools in the chemical sciences
errNATURE REVIEWS CHEMISTRY
IF51.7
err2022-05-24
err72
PREAI
errBender, Andreas; Schneider, Nadine; Segler, Marwin; Walters, W. Patrick; Engkvist, Ola; Rodrigues, Tiago
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Defining Levels of Automated Chemical Design
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2022-05-05
err22
errOAAI
errGoldman, Brian; Kearnes, Steven; Kramer, Trevor; Riley, Patrick; Walters, W. Patrick
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Comparing classification models-a practical tutorial
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2021-09-22
err7
PREAI
errWalters, W. Patrick
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Critical assessment of AI in drug discovery
errEXPERT OPINION ON DRUG DISCOVERY
IF4.9
err2021-04-19
err34
PREAI
errWalters, W. Patrick; Barzilay, Regina
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errSave

Research Directions

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Co-authors
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