A simple spatial extension to the extended connectivity interaction features for binding affinity prediction.


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Authors
Orhobor, Oghenejokpeme I  ORCID logo  https://orcid.org/0000-0003-1178-611X
Rehim, Abbi Abdel 
Lou, Hang 
Ni, Hao 
Abstract

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.

Description
Keywords
Biochemistry, cellular and molecular biology, Research articles, machine learning, protein binding affinity prediction, scoring functions
Journal Title
R Soc Open Sci
Conference Name
Journal ISSN
2054-5703
2054-5703
Volume Title
9
Publisher
The Royal Society
Sponsorship
Engineering and Physical Sciences Research Council (EP/R022925/1)