Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26826
Abstract: Multi‐parameter optimization (MPO) is a major challenge in new chemical entity (NCE) drug discovery. Recently, promising results were reported for deep learning generative models applied to de novo molecular design, but, to our knowledge, until… read more here.
Keywords: generative models; optimization; based novo; novo design ... See more keywords
RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c00732
Abstract: Deep learning (DL)-based de novo molecular design has recently gained considerable traction. Many DL-based generative models have been successfully developed to design novel molecules, but most of them are ligand-centric and the role of the… read more here.
Keywords: based novo; relation model; design; model ... See more keywords