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.
Discovery of 4-arylindolines containing a thiazole moiety as potential antitumor agents inhibiting the programmed cell death-1/programmed cell death-ligand 1 interaction.J
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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.