Reliable reactions and stable structures

CINF 18

Jonathan M Goodman, J.M.Goodman@ch.cam.ac.uk, Unilever Centre for Molecular Science Informatics, Cambridge University, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, United Kingdom
Databases are not useful unless they are reliable. Public databases have the potential to be more reliable than ones that are protected by carefully designed license conditions, because it may be possible to check the data and publish the results without the constraint of restrictive intellectual property agreements. I will describe ways in which we look at the reliability of databases and try to improve the quality of chemical information. The small on-line molecular databases available on our website have been used to test the utility of InChI-based descriptions of molecules and how they can be effectively searched and retrieved.