J. Drewe

Morgan fingerprints outperform physicochemical descriptors for scaffold-aware machine learning classification of β3-adrenergic receptor agonists

The β3-adrenergic receptor (ADRB3) is a relevant but challenging target because public bioactivity data are heterogeneous and ligands overlap structurally with other β-adrenergic receptor subtypes. We developed a curated ligand-based machine-learning workflow for ADRB3 agonist prediction and benchmarked the effect of...