With DEKOIS we have created an automated workflow to efficiently generate decoy sets based on a certain number of actives for any targets. Physico-chemical similarity should be maximized between decoys and actives in order to yield challenging sets for benchmarking, while exact mimicking of potentially active substructures should be avoided to omit latent actives in the decoy set (LADS). Overall, the diversity of actives and decoys should be maximized to avoid artifacts based on clusters. Applying this philosophy, we have added more details to describe the physicochemical space and applied this protocol to generate sets for targets which had not been accessible before. These DEKOIS 2.0 sets are available online (www.dekois.com) for benchmarking and development of new tailored scoring functions. Further extension toward additional targets can facilitate a systematic comparison of the virtual screening performance of docking tools and scoring functions in a target dependent way.

New targets addressed by DEKOIS 2.0: Demanding evaluation kits for objective in-silico screening

245th National Meeting (2013)

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