Machine-learning repurposing of DrugBank compounds for opioid use disorder.

ABSTRACT: Opioid use disorder (OUD) is a chronic and relapsing condition that involves the continued and compulsive use of opioids despite harmful consequences. The development of medications with improved efficacy and safety profiles for OUD treatment is urgently needed. Drug repurposing is a promising option for drug discovery due to its reduced cost and expedited approval procedures. Computational approaches based on machine learning enable the rapid screening of DrugBank compounds, identifying those with the potential to be repurposed for OUD treatment. We collected inhibitor data for four major opioid receptors and used advanced machine learning predictors of binding affinity that fuse the gradient boosting decision tree algorithm with two natural language processing (NLP)-based molecular finge

SUBMITTER: Feng H 

PROVIDER: S-EPMC10202846 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature