Beware of Simple Methods for Structure-Based Virtual Screening: The Critical Importance of Broader Comparisons
Viet‐Khoa Tran‐Nguyen, Pedro J. Ballester · Journal of Chemical Information and Modeling · 2023
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.