De novo generation of multi-target compounds using deep generative chemistry
Sign Up to like & getrecommendations! Published in 2024 at "Nature Communications"
DOI: 10.1038/s41467-024-47120-y
Abstract: Polypharmacology drugs—compounds that inhibit multiple proteins—have many applications but are difficult to design. To address this challenge we have developed POLYGON, an approach to polypharmacology based on generative reinforcement learning. POLYGON embeds chemical space and… read more here.
Keywords: chemistry; compounds targeting; novo generation; protein targets ... See more keywords
De novo generation of dual-target ligands using adversarial training and reinforcement learning.
Sign Up to like & getrecommendations! Published in 2021 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbab333
Abstract: Artificial intelligence, such as deep generative methods, represents a promising solution to de novo design of molecules with the desired properties. However, generating new molecules with biological activities toward two specific targets remains an extremely… read more here.
Keywords: dual target; novo generation; target; adversarial training ... See more keywords