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Property-Unmatched Decoys in Docking Benchmarks

Enrichment of ligands versus property-matched decoys is widely used to test and optimize docking library screens. However, the unconstrained optimization of enrichment alone can mislead, leading to false confidence in prospective performance. This can arise by over-optimizing for enrichment against...

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Detalhes bibliográficos
Publicado no:J Chem Inf Model
Main Authors: Stein, Reed M., Yang, Ying, Balius, Trent E., O’Meara, Matt J., Lyu, Jiankun, Young, Jennifer, Tang, Khanh, Shoichet, Brian K., Irwin, John J.
Formato: Artigo
Idioma:Inglês
Publicado em: 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7913603/
https://ncbi.nlm.nih.gov/pubmed/33494610
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00598
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