J Wang, NV Dokholyan
Chem. Inf. Model. 2022, 62, 3, 463–471
Science Published: (Feb/2022)
DOI: https://doi.org/10.1021/acs.jcim.1c01531
Abstract:
Predicting binding affinities between small molecules and the protein target is at the core of computational drug screening and drug target identification. Deep learning-based approaches have recently been adapted to predict binding affinities and they claim to achieve high prediction accuracy in their tests; we show that these approaches do not generalize, that is, they fail to predict interactions between unknown proteins and unknown small molecules. To address these shortcomings
