In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening
Author:
Affiliation:
1. Universität Hamburg, ZBH - Center for Bioinformatics, Research Group for Computational Molecular Design, Bundesstraße 43, 20146 Hamburg, Germany
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.8b00712
Reference59 articles.
1. Contents
2. Docking and scoring with ICM: the benchmarking results and strategies for improvement
3. CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma
4. Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
5. Benchmarking Sets for Molecular Docking
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