VECTOR+ combines contrastive learning and Gaussian mixture sampling to generate novel, synthetically plausible inhibitors from low-data datasets, with improved docking scores over known compounds.
J.et al.Klifs: a structural kinase-ligand interaction database.Nucleic acids research44, D365–D371 (2016)
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Valid Property-Enhanced Contrastive Learning for Targeted Optimization & Resampling for Novel Drug Design
VECTOR+ combines contrastive learning and Gaussian mixture sampling to generate novel, synthetically plausible inhibitors from low-data datasets, with improved docking scores over known compounds.