Using physics-based pose predictions and free energy...

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Journal of Computer-Aided Molecular Design 2017 / 11

Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

Athanasiou, Christina, Vasilakaki, Sofia, Dellis, Dimitris, Cournia, Zoe
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Language:
english
Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-017-0075-9
Date:
November, 2017
File:
PDF, 3.87 MB
english, 2017
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