Machine Learning Harnesses Molecular Dynamics to Discover New $μ$ Opioid Chemotypes
Computational chemists typically assay drug candidates by virtually screening compounds against crystal structures of a protein despite the fact that some targets, like the $\mu$ Opioid Receptor and other members of the GPCR family, traverse many non-crystallographic states. We discover new conformational states of $\mu OR$ with molecular dynamics simulation and then machine learn ligand-structure relationships to predict opioid ligand function. These artificial intelligence models identified a novel $\mu$ opioid chemotype.
Code (0)
등록된 구현이 없습니다.
Tasks
BIG-bench Machine LearningSimilar Papers 제목 키워드 기반
Machine-learning Repurposing of DrugBank Compounds for Opioid Use Disorder
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 prof…
Drug DiscoveryMulti-objective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex
Opioid Use Disorder (OUD) has emerged as a significant global public health issue, with complex multifaceted conditions. Due to the lack of effective treatment options for various conditions, there is a pressing need for…
Understanding the factors driving the opioid epidemic using machine learning
In recent years, the US has experienced an opioid epidemic with an unprecedented number of drugs overdose deaths. Research finds such overdose deaths are linked to neighborhood-level traits, thus providing opportunity to…
BIG-bench Machine LearningBinding Pathway of Opiates to $\mu$ Opioid Receptors Revealed by Unsupervised Machine Learning
Many important analgesics relieve pain by binding to the $\mu$-Opioid Receptor ($\mu$OR), which makes the $\mu$OR among the most clinically relevant proteins of the G Protein Coupled Receptor (GPCR) family. Despite previ…
BIG-bench Machine LearningStructure and dynamics of dynorphin peptide and its receptor
Dynorphin is a neuropeptide involved in pain, addiction and mood regulation. It exerts its activity by binding to the kappa opioid receptor (KOP) which belongs to the large family of G-protein coupled receptors. The dyno…