Optimizing active learning for free energy calculations

Optimizing active learning for free energy calculations

While Relative Binding Free Energy (RBFE) calculations have become a mainstay in lead optimization programs, the computational expense of performing these calculations has limited their broader application. Active learning (AL), a machine learning method used to direct a search iteratively, has expl...

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Bibliographic Details
Main Authors: James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York
Format: Article
Language:English
Published: Elsevier 2022-12-01
Series:Artificial Intelligence in the Life Sciences
Subjects:
Artificial intelligence
Active learning
Machine learning
FEP
Free energy calculations
Online Access:http://www.sciencedirect.com/science/article/pii/S2667318522000204

Internet

http://www.sciencedirect.com/science/article/pii/S2667318522000204

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