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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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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| 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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