Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand Predictions-Reference-Cited by-同舟云学术

Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand Predictions

Published:2020-08-31 Issue:10 Volume:60 Page:4546-4559
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Mervin Lewis H.¹^ORCID,Afzal Avid M.²,Engkvist Ola³^ORCID,Bender Andreas⁴^ORCID

Affiliation:

1. Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Cambridge CB2 0AA, U.K.

2. Data Sciences & Quantitative Biology, Discovery Sciences, R&D, AstraZeneca, Cambridge CB2 0AA, U.K.

3. Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Mölndal SE-431 83, Sweden

4. Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge CB2 1TN, U.K.

Funder

AstraZeneca

Biotechnology and Biological Sciences Research Council

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.0c00476

Reference97 articles.

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4. Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set

5. Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat

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