Message Passing Neural Networks Improve Prediction of Metabolite Authenticity
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01383
Abstract: Cytochrome P450 enzymes aid in the elimination of a preponderance of small molecule drugs, but can generate reactive metabolites that may adversely react with protein and DNA and prompt drug candidate attrition or market withdrawal.… read more here.
Keywords: network; passing neural; message passing; authenticity ... See more keywords
Message Passing Neural Networks for Partial Charge Assignment to Metal–Organic Frameworks
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c04903
Abstract: Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas ... read more here.
Keywords: neural networks; metal organic; message passing; passing neural ... See more keywords
Knowledge-Embedded Message-Passing Neural Networks: Improving Molecular Property Prediction with Human Knowledge
Sign Up to like & getrecommendations! Published in 2021 at "ACS Omega"
DOI: 10.1021/acsomega.1c03839
Abstract: The graph neural network (GNN) has become a promising method to predict molecular properties with end-to-end supervision, as it can learn molecular features directly from chemical graphs in a black-box manner. However, to achieve high… read more here.
Keywords: knowledge embedded; knowledge; property; message passing ... See more keywords