Applications of Deep Learning in Molecule Generation and Molecular Property Prediction von Walters, W. Patrick, Barzilay, Regina

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Assessing the impact of generative AI on medicinal chemistry von Walters, W. Patrick, Murcko, Mark

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Comparing classification models—a practical tutorial von Patrick Walters, W.

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Rethinking drug design in the artificial intelligence era von Schneider, Petra, Walters, W. Patrick, Plowright, Alleyn T., Sieroka, Norman, Listgarten, Jennifer, Goodnow, Robert A., Fisher, Jasmin, Jansen, Johanna M., Duca, José S., Rush, Thomas S., Zentgraf, Matthias, Hill, John Edward, Krutoholow, Elizabeth, Kohler, Matthias, Blaney, Jeff, Funatsu, Kimito, Luebkemann, Chris, Schneider, Gisbert

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Opportunities and challenges using artificial intelligence in ADME/Tox von Bhhatarai, Barun, Walters, W. Patrick, Hop, Cornelis E. C. A., Lanza, Guido, Ekins, Sean

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Evaluation guidelines for machine learning tools in the chemical sciences von Bender, Andreas, Schneider, Nadine, Segler, Marwin, Patrick Walters, W., Engkvist, Ola, Rodrigues, Tiago

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Virtual Chemical Libraries von Walters, W Patrick

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What Do Medicinal Chemists Actually Make? A 50-Year Retrospective von Walters, W. Patrick, Green, Jeremy, Weiss, Jonathan R, Murcko, Mark A

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

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New Trends in Virtual Screening von Walters, W Patrick, Wang, Renxiao

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

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

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D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions von Gathiaka, Symon, Liu, Shuai, Chiu, Michael, Yang, Huanwang, Stuckey, Jeanne A., Kang, You Na, Delproposto, Jim, Kubish, Ginger, Dunbar, James B., Carlson, Heather A., Burley, Stephen K., Walters, W. Patrick, Amaro, Rommie E., Feher, Victoria A., Gilson, Michael K.

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Code Sharing in the Open Science Era von Walters, W. Patrick

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Modeling & Informatics at Vertex Pharmaceuticals Incorporated: our philosophy for sustained impact von McGaughey, Georgia, Patrick Walters, W.

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New Trends in Virtual Screening von Walters, W. Patrick, Wang, Renxiao

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Optimizing active learning for free energy calculations von Thompson, James, Walters, W Patrick, Feng, Jianwen A, Pabon, Nicolas A, Xu, Hongcheng, Goldman, Brian B, Moustakas, Demetri, Schmidt, Molly, York, Forrest

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Acidic and Basic Drugs in Medicinal Chemistry: A Perspective von Charifson, Paul S, Walters, W. Patrick

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Exploring the combinatorial explosion of amine–acid reaction space via graph editing von Zhang, Rui, Mahjour, Babak, Outlaw, Andrew, McGrath, Andrew, Hopper, Tim, Kelley, Brian, Walters, W. Patrick, Cernak, Tim

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Thompson SamplingAn Efficient Method for Searching Ultralarge Synthesis on Demand Databases von Klarich, Kathryn, Goldman, Brian, Kramer, Trevor, Riley, Patrick, Walters, W. Patrick

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