Local Enumeration of the Chemical Space with Circular Fingerprints

Jean-Loup Faulon
Université d'Évry-Val d'Essonne

Circular fingerprints are a representation of structural features of molecules, which are routinely used to search for similar compounds and reactions in chemical databases and to develop structure activity/property relationships. In this talk I will present enumeration algorithms that make use of circular fingerprints to exhaustively search in the entire chemical space similar compounds and reactions. The algorithms will be illustrated in the context of drug design and metabolic network design.

Presentation (PDF File)

Back to Workshop II: Optimization, Search and Graph-Theoretical Algorithms for Chemical Compound Space