Data Mining and Search Group

EU funded project (2005-2006) to develop data mining tools for in silico drug discovery. Results: small molecule fingerprint model.

Description

Finding promising drug candidates against tubercolosis
with multidisciplinary protocol based non-conventional
search methods. We described a novel fingerprint-like descriptor (FDMap) for small molecules. The
model is based on the 2D structure of the molecule that enables efficient computation.
It encodes features of rigid substructures as well as flexible interconnecting bonds.

Participants

ELTE, MTA SZTAKI, Institute of Enzymology HAS, University of
Messina, EMBL Hamburg Outstation, Institute of Organic
Chemistry and Biochemistry (Prague), Combinature
Biopharm (Berlin)