Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst.

ABSTRACT: Reaction databases provide a great deal of useful information to assist planning of experiments but do not provide any interpretation or chemical concepts to accompany this information. In this work, reactions are labeled with experimental conditions, and network analysis shows that consistencies within clusters of data points can be leveraged to organize this information. In particular, this analysis shows how particular experimental conditions (specifically solvent) are effective in enabling specific organic reactions (Friedel-Crafts, Aldol addition, Claisen condensation, Diels-Alder, and Wittig), including variations within each reaction class. Network analysis shows data points for reactions tend to break into clusters that depend on the catalyst and chemical structure. This type of cl

SUBMITTER: Walker E 

PROVIDER: S-EPMC7167595 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature