Retrosynthetic algorithm broadened to design similar, but different, molecules
Chematica can now design efficient syntheses for large compound libraries
An algorithm for performing challenging multistep retrosynthesis and predicting the most efficient synthetic pathway has been extended to libraries of compounds with different substitutions or isotope labels. This broadens the utility of the computer program Chematica, which interweaves mechanistic rules, quantum calculations and artificial intelligence to predict the best synthesic routes.