The SAMPL9 host–guest blind challenge: an overview of binding free energy predictive accuracy-Reference-Cited by-同舟云学术

The SAMPL9 host–guest blind challenge: an overview of binding free energy predictive accuracy

Published:2024 Issue:12 Volume:26 Page:9207-9225
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Amezcua Martin¹^ORCID,Setiadi Jeffry²^ORCID,Mobley David L.¹³^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, USA

2. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, California 92093, USA

3. Department of Chemistry, University of California, Irvine, Irvine, California 92697, USA

Abstract

We report the results of the SAMPL9 host–guest blind challenge for predicting binding free energies.

Funder

National Institute of General Medical Sciences

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05111K

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