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ORCIDW. Patrick Walters
2020 – today
- 2024
[j20]Kathryn Klarich, Brian Goldman, Trevor Kramer
, Patrick Riley, W. Patrick Walters:
Thompson Sampling─An Efficient Method for Searching Ultralarge Synthesis on Demand Databases. J. Chem. Inf. Model. 64(4): 1158-1171 (2024)- [j19]Fengling Li, Suzanne Ackloo, Cheryl H. Arrowsmith, Fuqiang Ban, Christopher J. Barden, Hartmut Beck, Jan Beránek, Francois Berenger, Albina Bolotokova, Guillaume Bret, Marko Breznik, Emanuele Carosati, Irene Chau, Yu Chen, Artem Cherkasov, Dennis Della Corte, Katrin Denzinger, Aiping Dong, Sorin Draga, Ian Dunn, Kristina Edfeldt, Aled M. Edwards, Merveille K. I. Eguida, Paul Eisenhuth, Lukas Friedrich, Alexander Fuerll, Spencer S. Gardiner, Francesco Gentile, Pegah Ghiabi, Elisa Gibson, Marta Glavatskikh, Christoph Gorgulla, Judith Guenther, Anders Gunnarsson, Filipp Gusev, Evgeny Gutkin, Levon Halabelian, Rachel J. Harding, Alexander Hillisch, Laurent Hoffer, Anders Hogner, Scott Houliston, John J. Irwin, Olexandr Isayev, Aleksandra Ivanova, Célien Jacquemard, Austin J. Jarrett, Jan H. Jensen, Dmitri Kireev, Julian Kleber, S. Benjamin Koby, David Koes, Ashutosh Kumar, Maria G. Kurnikova, Alina Kutlushina, Uta F. Lessel, Fabian Liessmann, Sijie Liu, Wei Lu, Jens Meiler, Akhila Mettu, Guzel Minibaeva, Rocco Moretti, Connor J. Morris, Chamali Narangoda, Theresa Noonan, Leon Obendorf, Szymon Pach, Amit Pandit, Sumera Perveen, Gennady Poda, Pavel G. Polishchuk, Kristina Puls, Vera Pütter, Didier Rognan, Dylan Roskams-Edris, Christina E. M. Schindler, François Sindt, Vojtech Spiwok, Casper Steinmann, Rick L. Stevens, Valerij Talagayev, Damon Tingey, Oanh Vu, W. Patrick Walters, Xiaowen Wang, Zhenyu Wang, Gerhard Wolber, Clemens Alexander Wolf, Lars Wortmann, Hong Zeng, Carlos A. Zepeda, Kam Y. J. Zhang, Jixian Zhang, Shuangjia Zheng, Matthieu Schapira:
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. J. Chem. Inf. Model. 64(22): 8521-8536 (2024) - [j18]Cas Wognum, Jeremy R. Ash, Matteo Aldeghi, Raquel Rodríguez-Pérez, Cheng Fang, Alan C. Cheng, Daniel J. Price, Djork-Arné Clevert, Ola Engkvist, W. Patrick Walters:
A call for an industry-led initiative to critically assess machine learning for real-world drug discovery. Nat. Mac. Intell. 6(10): 1120-1121 (2024) - [i2]Ajay N. Jain, Ann E. Cleves, W. Patrick Walters:
Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows. CoRR abs/2412.02889 (2024) - 2022
- [j17]W. Patrick Walters:
Comparing classification models - a practical tutorial. J. Comput. Aided Mol. Des. 36(5): 381-389 (2022) - [j16]Veerabahu Shanmugasundaram, Jürgen Bajorath, Ralph E. Christoffersen, James D. Petke, W. Jeffrey Howe, Mark A. Johnson, Dimitris K. Agrafiotis, Pil Lee, Leslie A. Kuhn, Jay T. Goodwin, M. Katharine Holloway, Thompson N. Doman, W. Patrick Walters, Suzanne K. Schreyer, José L. Medina-Franco, Karina Martínez-Mayorga, Linda L. Restifo:
Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. J. Comput. Aided Mol. Des. 36(9): 623-638 (2022) - 2020
- [j15]Conor D. Parks, Zied Gaieb, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Johanna M. Jansen, Georgia B. McGaughey, Richard A. Lewis, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie E. Amaro, Michael K. Gilson:
D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 34(2): 99-119 (2020) - [j14]W. Patrick Walters, Renxiao Wang:
New Trends in Virtual Screening. J. Chem. Inf. Model. 60(9): 4109-4111 (2020) - [j13]W. Patrick Walters:
Code Sharing in the Open Science Era. J. Chem. Inf. Model. 60(10): 4417-4420 (2020)
2010 – 2019
- 2019
- [j12]Zied Gaieb, Conor D. Parks, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Millard H. Lambert, Neysa Nevins, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie E. Amaro, Michael K. Gilson:
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings. J. Comput. Aided Mol. Des. 33(1): 1-18 (2019) - [j11]W. Patrick Walters, Renxiao Wang:
New Trends in Virtual Screening. J. Chem. Inf. Model. 59(9): 3603-3604 (2019) - 2018
- [j10]Zied Gaieb, Shuai Liu, Symon Gathiaka, Michael Chiu, Huanwang Yang, Chenghua Shao, Victoria A. Feher, W. Patrick Walters, Bernd Kuhn, Markus G. Rudolph, Stephen K. Burley, Michael K. Gilson, Rommie E. Amaro:
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des. 32(1): 1-20 (2018) - 2017
- [j9]Georgia B. McGaughey, W. Patrick Walters:
Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact. J. Comput. Aided Mol. Des. 31(3): 293-300 (2017) - 2016
- [j8]Symon Gathiaka, Shuai Liu, Michael Chiu, Huanwang Yang, Jeanne A. Stuckey, You-Na Kang, Jim Delproposto, Ginger Kubish, James B. Dunbar Jr., Heather A. Carlson, Stephen K. Burley, W. Patrick Walters, Rommie E. Amaro, Victoria A. Feher, Michael K. Gilson:
D3R grand challenge 2015: Evaluation of protein-ligand pose and affinity predictions. J. Comput. Aided Mol. Des. 30(9): 651-668 (2016) - [j7]Yu-Chen Chen, Robert Tolbert, Alex M. Aronov, Georgia B. McGaughey, W. Patrick Walters, Lidio Meireles:
Prediction of Protein Pairs Sharing Common Active Ligands Using Protein Sequence, Structure, and Ligand Similarity. J. Chem. Inf. Model. 56(9): 1734-1745 (2016) - [i1]Georgia B. McGaughey, W. Patrick Walters, Brian Goldman:
Understanding covariate shift in model performance. F1000Research 5: 597 (2016) - 2013
- [j6]W. Patrick Walters:
Modeling, Informatics, and the Quest for Reproducibility. J. Chem. Inf. Model. 53(7): 1529-1530 (2013) - 2012
- [j5]Mark A. Murcko, W. Patrick Walters:
Alpha shock. J. Comput. Aided Mol. Des. 26(1): 97-102 (2012) - 2011
- [j4]Imran S. Haque, Vijay S. Pande, W. Patrick Walters:
Anatomy of High-Performance 2D Similarity Calculations. J. Chem. Inf. Model. 51(9): 2345-2351 (2011) - 2010
- [j3]Imran S. Haque, Vijay S. Pande, W. Patrick Walters:
SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs. J. Chem. Inf. Model. 50(4): 560-564 (2010)
2000 – 2009
- 2002
- [j2]Paul S. Charifson, W. Patrick Walters:
Filtering databases and chemical libraries. J. Comput. Aided Mol. Des. 16(5-6): 311-323 (2002)
1990 – 1999
- 1996
- [j1]W. Patrick Walters, Samuel H. Yalkowsky:
ESCHER-A Computer Program for the Determination of External Rotational Symmetry Numbers from Molecular Topology. J. Chem. Inf. Comput. Sci. 36(5): 1015-1017 (1996)
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