A Tool for finding decoy molecule sets for given active ligand sets

DecoyFinder is a graphical tool which helps finding sets of decoy molecules for a given group of active ligands. It can do so by either finding molecules with a molecular weight similar to the actives (fast method) or by finding molecules which have a similar number of rotational bonds, hydrogen bond acceptors, hydrogen bond donors, logP value and molecular weight, but are chemically different, which is defined by a maximum Tanimoto value threshold between active ligand and decoy molecule MACCS fingerprints (slow method). Optionally, with this method a maximum Tanimoto value threshold can be set between decoys in order assure chemical diversity in the decoy set.




Adrià Cereto-Massagué (adrian.cereto at urv .cat), Laura Guasch, Miquel Mulero, Cristina Valls, Santiago García-Vallvé*, Gerard Pujadas

Grup de Recerca en Nutrigenòmica, Departament de Bioquímica i Biotecnologia, Universitat Rovira i Virgili, Campus de Sescelades, C/Marcel.lí Domingo s/n, 43007, Tarragona, Catalonia, Spain.
Centre Tecnològic de Nutrició i Salut (CTNS), TECNIO, CEICS, Camí de Valls, 81-87, 43204 Reus, Catalonia, Spain

If you use DecoyFinder for your research, please cite the following article:

    Cereto-Massague, A., Guasch, L., Valls, C., Mulero, M., Pujadas, G., & Garcia-Vallve, S. (2012). DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets. Bioinformatics, 2-3. doi:10.1093/bioinformatics/bts249



If you are running an OS for which there are no DecoyFinder packages available, you must make sure you have all the dependencies correctly installed and then it should work from the generic (source) package, just executing the following from a command line:




Documentation is available here


AGPLv3: GNU Affero General Public License version 3, wich can be read here


Adrià Cereto-Massagué (adrian.cereto at urv .cat)