Virtual Screening Using Fingerprints Part II. Enhanced Search by Optimized Dissimilarity Metrics

poster · 16 years ago
by Miklós Vargyas, György Pirok, Ferenc Csizmadia, Zsuzsanna Szabó, Modest von Korff, Matthias Steger (ChemAxon)
Screen

A large compound database is explored for structures that bare a similarity to a few given query structures, where the molecular similarity refers to the match of chemical, pharmacological and biological properties of two compounds.

In the starting part of the presentation the common marks, properties of two molecules are described. Molecular structures are encoded into molecular descriptors, e.g. fingerprints which can be handled numerically. That led to the method of virtual screening using these fingerprints. Fuzzy pharmacophore fingerprints offer a way to enhance the performance of screening and the introduction of tunable parameters in dissimilarity metrics can increase the performance too. In the second part of the presentation the optimalization of these parameters are discussed including the optimalization goal, the hypothesis, the examples of the hypothesis and the results. The pharmacophore perception is implemented within the ChemAxon's JChem software tools.

Drug Discovery Technology, Boston, USA, August 10-15, 2003