CProMG: controllable protein-oriented molecule generation with desired binding affinity and drug-like properties.
Journal:
Bioinformatics (Oxford, England)
Published Date:
Jun 30, 2023
Abstract
MOTIVATION: Deep learning-based molecule generation becomes a new paradigm of de novo molecule design since it enables fast and directional exploration in the vast chemical space. However, it is still an open issue to generate molecules, which bind to specific proteins with high-binding affinities while owning desired drug-like physicochemical properties.