De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand-Protein Interactions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00177
Abstract: In recent years, molecular deep generative models have attracted much attention for its application in de novo drug design. The data-driven molecular deep generative model approximates the high dimensional distribution of the chemical space through… read more here.
Keywords: interaction; ligand protein; generative models; design ... See more keywords
Molecular generative model based on conditional variational autoencoder for de novo molecular design
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-018-0286-7
Abstract: We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a… read more here.
Keywords: model based; variational autoencoder; molecular generative; based conditional ... See more keywords