Thompson SamplingAn Efficient Method for Searching Ultralarge Synthesis on Demand Databases

Over the last five years, virtual screening of ultralarge synthesis on-demand libraries has emerged as a powerful tool for hit identification in drug discovery programs. As these libraries have grown to tens of billions of molecules, we have reached a point where it is no longer cost-effective to sc...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2024-02, Vol.64 (4), p.1158-1171
Main Authors: Klarich, Kathryn, Goldman, Brian, Kramer, Trevor, Riley, Patrick, Walters, W. Patrick
Format: Article
Language:English
Subjects:
Combinatorial analysis
Databases, Chemical
Docking
Drug Discovery - methods
Enumeration
Heuristic methods
Libraries
Machine learning
Machine Learning and Deep Learning
Reagents
Sampling
Screening
Search methods
Synthesis
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