Library Profiling

ChemAxon provides various tools for profiling compound libraries. The Fragmenter utility can be used for creating building blocks by the fragmentation of molecules according to the RECAP method¹. RECAP fragmentation is usually applied to databases of active compounds. If molecules having activity on a certain receptor are already known, de novo drug design applications (such as TOPAS²) can help to design new structures having biological activity similar to them³.

Key structural elements responsible for high biological activity or inactivity can be identified by profiling compound libraries containing biological activity data with the FragmentStatistics tool.

Combinatorial libraries containing derivatives of a common scaffold can be analysed by decomposing the ligands as R-groups.

References and Notes

Lewell, X.Q. et al.; RECAP - retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Comput. Sci. 1998, 38, 511-522
Schneider, G. et al.; De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput.-Aided Mol. Des. 2000, 14, 487-494
ChemAxon will build a fragment-based random evolutionary drug design tool called AnalogMaker in the future.