Yuel: Improving the Generalizability of Structure-Free Compound-Protein Interaction Prediction

J Chem Inf Model. 2022 Feb 14;62(3):463-471. doi: 10.1021/acs.jcim.1c01531. Epub 2022 Feb 1.

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, we develop a new compound-protein interaction predictor, Yuel, which predicts compound-protein interactions with a higher generalizability than the existing methods. Upon comprehensive tests on various data sets, we find that out of all the deep-learning approaches surveyed, Yuel manifests the best ability to predict interactions between unknown compounds and unknown proteins.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Deep Learning*
  • Drug Delivery Systems
  • Proteins / chemistry

Substances

  • Proteins