Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models-Reference-Cited by-同舟云学术

Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models

Published:2023-02-09 Issue:4 Volume:63 Page:1099-1113
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Conn Jonathan G. M.¹,Carter James W.¹,Conn Justin J. A.¹,Subramanian Vigneshwari²^ORCID,Baxter Andrew³,Engkvist Ola⁴⁵^ORCID,Llinas Antonio²^ORCID,Ratkova Ekaterina L.⁴,Pickett Stephen D.⁶^ORCID,McDonagh James L.⁷^ORCID,Palmer David S.¹^ORCID

Affiliation:

1. Department of Pure and Applied Chemistry, University of Strathclyde, Thomas Graham Building, 295 Cathedral Street, Glasgow G1 1XL, U.K.

2. Drug Metabolism and Pharmacokinetics, Research and Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, SE-431 83 Göteborg, Sweden

3. GSK Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, U.K.

4. Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, SE-431 50 Göteborg, Sweden

5. Department of Computer Science and Engineering, Chalmers University of Technology, SE-412 96 Göteborg, Sweden

6. Computational Sciences, GlaxoSmithKline R&D Pharmaceuticals, Stevenage SG1 2NY, U.K.

7. IBM Research Europe, Hartree Centre, SciTech Daresbury, Warrington, Cheshire WA4 4AD, U.K.

Funder

AstraZeneca

Engineering and Physical Sciences Research Council

International Business Machines Corporation

GlaxoSmithKline

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.2c01189

Reference60 articles.

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