DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
Sign Up to like & getrecommendations! Published in 2021 at "Briefings in bioinformatics"
DOI: 10.1093/bib/bbaa183
Abstract: Atomic charges play a very important role in drug-target recognition. However, computation of atomic charges with high-level quantum mechanics (QM) calculations is very time-consuming. A number of machine learning (ML)-based atomic charge prediction methods have… read more here.
Keywords: graph convolutional; convolutional network; deepatomiccharge new; prediction ... See more keywords