Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships
Ma, Junshui, Sheridan, Robert P, Liaw, Andy, Dahl, George E, Svetnik, Vladimir
Published in Journal of chemical information and modeling (23.02.2015)
Published in Journal of chemical information and modeling (23.02.2015)
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Journal Article
QSAR without borders
Muratov, Eugene N, Bajorath, Jürgen, Sheridan, Robert P, Tetko, Igor V, Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I, Baskin, Igor I, Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexandr, Curtalolo, Stefano, Fourches, Denis, Cohen, Yoram, Aspuru-Guzik, Alan, Winkler, David A, Agrafiotis, Dimitris, Cherkasov, Artem, Tropsha, Alexander
Published in Chemical Society reviews (07.06.2020)
Published in Chemical Society reviews (07.06.2020)
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Journal Article
Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning"
Estrada, Jesús G, Ahneman, Derek T, Sheridan, Robert P, Dreher, Spencer D, Doyle, Abigail G
Published in Science (American Association for the Advancement of Science) (16.11.2018)
Published in Science (American Association for the Advancement of Science) (16.11.2018)
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Journal Article
Experimental Error, Kurtosis, Activity Cliffs, and Methodology: What Limits the Predictivity of Quantitative Structure–Activity Relationship Models?
Sheridan, Robert P, Karnachi, Prabha, Tudor, Matthew, Xu, Yuting, Liaw, Andy, Shah, Falgun, Cheng, Alan C, Joshi, Elizabeth, Glick, Meir, Alvarez, Juan
Published in Journal of chemical information and modeling (27.04.2020)
Published in Journal of chemical information and modeling (27.04.2020)
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Journal Article
Application of Machine Learning and Reaction Optimization for the Iterative Improvement of Enantioselectivity of Cinchona-Derived Phase Transfer Catalysts
Lexa, Katrina W, Belyk, Kevin M, Henle, Jeremy, Xiang, Bangping, Sheridan, Robert P, Denmark, Scott E, Ruck, Rebecca T, Sherer, Edward C
Published in Organic process research & development (18.03.2022)
Published in Organic process research & development (18.03.2022)
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Journal Article
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
McGaughey, Georgia B, Sheridan, Robert P, Bayly, Christopher I, Culberson, J. Chris, Kreatsoulas, Constantine, Lindsley, Stacey, Maiorov, Vladimir, Truchon, Jean-Francois, Cornell, Wendy D
Published in Journal of chemical information and modeling (01.07.2007)
Published in Journal of chemical information and modeling (01.07.2007)
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Journal Article
Role of simple descriptors and applicability domain in predicting change in protein thermostability
McGuinness, Kenneth N, Pan, Weilan, Sheridan, Robert P, Murphy, Grant, Crespo, Alejandro
Published in PloS one (07.09.2018)
Published in PloS one (07.09.2018)
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Journal Article
eCounterscreening: Using QSAR Predictions to Prioritize Testing for Off-Target Activities and Setting the Balance between Benefit and Risk
Sheridan, Robert P, McMasters, Daniel R, Voigt, Johannes H, Wildey, Mary Jo
Published in Journal of chemical information and modeling (23.02.2015)
Published in Journal of chemical information and modeling (23.02.2015)
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Journal Article
Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling
Svetnik, Vladimir, Liaw, Andy, Tong, Christopher, Culberson, J. Christopher, Sheridan, Robert P, Feuston, Bradley P
Published in Journal of Chemical Information and Computer Sciences (01.11.2003)
Published in Journal of Chemical Information and Computer Sciences (01.11.2003)
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