DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design-Reference-Cited by-同舟云学术

DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design

Published:2022-07-18 Issue:15 Volume:62 Page:3486-3502
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

García-Ortegón Miguel¹^ORCID,Simm Gregor N. C.²^ORCID,Tripp Austin J.²^ORCID,Hernández-Lobato José Miguel²^ORCID,Bender Andreas³^ORCID,Bacallado Sergio¹^ORCID

Affiliation:

1. Statistical Laboratory, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Rd., Cambridge CB3 0WB, United Kingdom

2. Department of Engineering, University of Cambridge, Trumpington St., Cambridge CB2 1PZ, United Kingdom

3. Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Rd., Cambridge CB2 1EW, United Kingdom

Funder

Engineering and Physical Sciences Research Council

Medical Research Council

Turing Foundation

Science and Technology Facilities Council

Wellcome Trust

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01334

Reference104 articles.

1. When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis

2. Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet

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