Exploration of Chemical Space Guided by PixelCNN for Fragment-Based De Novo Drug Discovery
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01345
Abstract: We report a novel framework for achieving fragment-based molecular design using pixel convolutional neural network (PixelCNN) combined with the simplified molecular input line entry system (SMILES) as molecular representation. While a widely used recurrent neural… read more here.
Keywords: fragment based; chemical space; chemical; exploration chemical ... See more keywords
The Exploration of Chemical Reaction Networks.
Sign Up to like & getrecommendations! Published in 2020 at "Annual review of physical chemistry"
DOI: 10.1146/annurev-physchem-071119-040123
Abstract: Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various algorithmic advances have… read more here.
Keywords: exploration; chemical reaction; chemistry; exploration chemical ... See more keywords