| Autor: |
Tran-Nguyen VK; Centre de Recherche en Cancérologie de Marseille, Marseille 13009, France., Ballester PJ; Department of Bioengineering, Imperial College London, London SW7 2AZ, U.K. |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of chemical information and modeling [J Chem Inf Model] 2023 Mar 13; Vol. 63 (5), pp. 1401-1405. Date of Electronic Publication: 2023 Feb 27. |
| DOI: |
10.1021/acs.jcim.3c00218 |
| Abstrakt: |
We discuss how data unbiasing and simple methods such as protein-ligand Interaction FingerPrint (IFP) can overestimate virtual screening performance. We also show that IFP is strongly outperformed by target-specific machine-learning scoring functions, which were not considered in a recent report concluding that simple methods were better than machine-learning scoring functions at virtual screening. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
|
