Prediction is much harder than analysis. Consider hurricanes and tornadoes; it's much easier to follow the path of destruction by locating devastated neighborhoods, than to forecast the paths of such weather systems in advance. Likewise for many chemical reactions, such as nitration (by refluxing with nitric acid and sulfuric acid) where the appearance of one or more nitro groups indicates a nitration reaction, but predicting where on a non-trivial organic molecule this functional group appears is a much harder challenge. In this sense, reaction analysis is much simpler than (either forward or retrosynthetic) synthesis planning.<br/><br/>NextMove Software's namerxn is an expert system for classifying reactions (from reaction SMILES, MDL connection tables or ChemDraw sketches) typically assigning each reaction instance to a leaf classification in the Royal Society of Chemistry's RXNO ontology. These tools can be helpful in the analysis of regioselectivity preferences of reactions.<br/><br/>This talk consists of two parts. A technical part describing the recent algorithmic and methodological improvements to the namerxn software, including describing some of the more challenging of the 1000+ reactions it currently identifies. And a scientific part that investigates the regioselective preferences of some of these reactions.

Regioselectivity: An application of expert systems and ontologies to chemical (named) reaction analysis

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.