DecoyFinder, a tool for finding decoy molecules
Cereto Massagué Adrià, Santiago Garcı́a-Vallvé, Gerard Pujadas · Journal of Cheminformatics · 2012
DecoyFinder is a graphical tool which helps finding sets of decoy molecules for a given group of active ligands. It does so 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. Optionally, a maximum Tanimoto value threshold can be set between decoys in order assure chemical diversity in the decoy set.