EuroMUG '04 -- 4 - 5 Nov, 2004

Application of Daylight Fingerprints to Virtual Screening

Dr. Uta Lessel
Department of Lead Discovery, Computational Chemistry Boehringer Ingelheim Pharma GmbH & Co. KG


Ligand-based virtual screening aims at selecting subsets with increased hit rates from molecule data bases. These subsets can be generated e.g. by searching nearest neighbours to known actives using Tanimoto coefficients on the basis of Daylight Fingerprints. In the study presented we show virtual screening results achieved with Daylight Fingerprints and compare them with other ligand based methods.

Presentation slides:

Daylight Chemical Information Systems, Inc.