The ROBIA program for predicting organic reactivity.
A program to predict organic reactions, ROBIA, has been developed. It achieves reaction prediction on the basis of coded rules and molecular modeling calculations, generating possible transition states, intermediates, and products given the starting material and reaction conditions. The program generates all possible reaction pathways, on the basis of the selected transformations within its database, and evaluates them selecting the most feasible ones. The program has been successfully tested against several examples.
Unilever Centre for Molecular Science Informatics, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.
Ingrid M
IM
Socorro
Jonathan M
JM
Goodman
D000465:Algorithms; D008958:Models, Molecular; D015394:Molecular Structure; D009930:Organic Chemicals; D004364:Pharmaceutical Preparations / Q000737:chemistry; D012984:Software; D013329:Structure-Activity Relationship
D009930:Organic Chemicals; D004364:Pharmaceutical Preparations