biostudies-literatureLi LSwiss National Science Foundation7703https://www.ebi.ac.uk/biostudies/studies/S-EPMC6531441biostudies-literatureUnknown9(1)Identifying potential protein-ligand interactions is central to the field of drug discovery as it facilitates the identification of potential novel drug leads, contributes to advancement from hits to leads, predicts potential off-target explanations for side effects of approved drugs or candidates, as well as de-orphans phenotypic hits. For the rapid identification of protein-ligand interactions, we here present a novel chemogenomics algorithm for the prediction of protein-ligand interactions using a new machine learning approach and novel class of descriptor. The algorithm applies Bayesian Additive Regression Trees (BART) on a newly proposed proteochemical space, termed the bow-pharmacological space. The space spans three distinctive sub-spaces that cover the protein space, the ligand spaScientific reportsPredicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees.PMC6531441168827Reker DLiow HHChen LWei DQKoh CCWang HLi LFan HMBrown JBLee NKDai HfalsePredicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees.Identifying potential protein-ligand interactions is central to the field of drug discovery as it facilitates the identification of potential novel drug leads, contributes to advancement from hits to leads, predicts potential off-target explanations for side effects of approved drugs or candidates, as well as de-orphans phenotypic hits. For the rapid identification of protein-ligand interactions, we here present a novel chemogenomics algorithm for the prediction of protein-ligand interactions using a new machine learning approach and novel class of descriptor. The algorithm applies Bayesian Additive Regression Trees (BART) on a newly proposed proteochemical space, termed the bow-pharmacological space. The space spans three distinctive sub-spaces that cover the protein space, the ligand spa2019-01-01T00:00:00Z2019 May2026-05-06T23:04:02.236Z2019-07-01T13:54:31ZS-EPMC65314413111842610.1038/s41598-019-43125-6