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.

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  1. Kaalia, Rama; Srinivasan, Ashwin; Kumar, Amit; Ghosh, Indira: ILP-assisted de novo drug design (2016) ioport