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-Reference-Cited by-同舟云学术

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

Published:2017-11-08 Issue:1 Volume:32 Page:21-44
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Athanasiou Christina^ORCID,Vasilakaki Sofia^ORCID,Dellis Dimitris,Cournia Zoe^ORCID

Funder

Horizon 2020 Framework Programme

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/article/10.1007/s10822-017-0075-9/fulltext.html

Reference71 articles.

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5. Mey ASJS et al (2016) Blinded predictions of binding modes and energies of HSP90-α ligands for the 2015 D3R grand challenge. Bioorg Med Chem 24(20):4890–4899

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