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Shawn Watts

2 results in Authors: Shawn Watts

Theoretical and Computational Chemistry

Epik: pKa and Protonation State Prediction through Machine Learning

Ryne C. Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Sean Seekins, Shawn Watts, David Calkins, Jackson Chief Elk, Steven V. Jerome, Matthew P. Repasky, John C. Shelley

Version 3 posted 27 March 2023

3,073

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Theoretical and Computational Chemistry

AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors

Pieter Bos, Fabio Ranalli, Emelie Flood, Shawn Watts, Daigo Inoyama, Jennifer Knight, Anthony Clark, Andrew Placzeck, Jiashi Wang, Aleksey Gerasyuto, Sarah Silvergleid, Wu Yin, Shaoxian Sun, Robert Abel, Sathesh Bhat

Version 2 posted 14 June 2024

761

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