CLigOpt: controllable ligand design through target-specific optimization
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DOI: 10.1093/bioinformatics/btae396
Abstract: Motivation Key challenge in deep generative models for molecular design is to navigate random sampling of the vast molecular space, and produce promising molecules that compromise property controls across multiple chemical criteria. Fragment-based drug design… read more here.
Keywords: ligand design; target specific; cligopt controllable; design ... See more keywords