Structure–reactivity modeling using mixture-based representation of chemical reactions
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0044-3
Abstract: We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach… read more here.
Keywords: reactivity modeling; reaction; approach; mixture ... See more keywords