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Theoretical and Computational Chemistry

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binding pose prediction

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2 results in Keywords: binding pose prediction

Theoretical and Computational Chemistry

Accurate prediction of ligand binding for a flexible protein using P-score ranking.

Peter E. G. F. Ibrahim, Fabio Zuccotto, Ulrich Zachariae, Ian Gilbert, Mike Bodkin

Version 1 posted 20 October 2023

519

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Theoretical and Computational Chemistry

Does Machine Learning Learn the Physics for Pose Ranking of Fragment-Sized Ligands? A Comparison between Machine Learning and Physics-based Methods

xiao wan, Bai Xue, Michael Bellucci, Zhixiong Lin, Mingjun Yang, Junjie Zou

Version 1 posted 24 May 2024

181

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