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Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader Comparisons.

In Journal of chemical information and modeling

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.

Tran-Nguyen Viet-Khoa, Ballester Pedro J

2023-Feb-27