EuroMUG '04 -- 4 - 5 Nov, 2004

Fragment-based de novo design using the Daylight Toolkit

Prof. Dr. Gisbert Schneider
Johann Wolfgang Goethe-Universität
Institut für Organische Chemie und Chemische Biologie


Drug-like compounds and natural products were fragmented in a RECAP-like approach using the Daylight Toolkit. The resulting fragments were then used for virtual synthesis by an evolutionary algorithm. Daylight fingerprints and the Tanimoto index provided the similarity concept for this de novo design approach. The method rapidly produced novel drug-like molecules that are similar to selected reference structures ("seeds"). Further concepts of de novo design will be discussed.

Presentation slides:

Daylight Chemical Information Systems, Inc.