A simple spatial extension to the extended connectivity interaction features for binding affinity prediction
Journal article, 2022

The representation of the protein-ligand complexes used in building machine learning models play an important role in the accuracy of binding affinity prediction. The Extended Connectivity Interaction Features (ECIF) is one such representation. We report that (i) including the discretized distances between protein-ligand atom pairs in the ECIF scheme improves predictive accuracy, and (ii) in an evaluation using gradient boosted trees, we found that the resampling method used in selecting the best hyperparameters has a strong effect on predictive performance, especially for benchmarking purposes.

protein binding affinity prediction

machine learning

scoring functions

Author

Oghenejokpeme I. Orhobor

University of Cambridge

Abbi Abdel Rehim

University of Cambridge

Hang Lou

University of Cambridge

Hao Ni

Alan Turing Institute

University College London (UCL)

Ross King

University of Cambridge

Alan Turing Institute

Chalmers, Biology and Biological Engineering, Systems and Synthetic Biology

Royal Society Open Science

2054-5703 (eISSN)

Vol. 9 5 211745

Subject Categories

Biochemistry and Molecular Biology

Biophysics

Bioinformatics (Computational Biology)

DOI

10.1098/rsos.211745

More information

Latest update

10/26/2023