Fig. 1

Virtual screening performance. AUC and EFs for ChemPLP, PADIF, a combination of PADIF and ChemPLP, IFP and TIFP are presented. For PADIF, a multiple reference scoring was employed (reference complexes in Additional file 1: S3). For IFP, one single reference scoring was carried out using only the complex of the structure used for docking as a reference (Additional file 1: S3). In case of TIFP, several single reference scorings were done with all reference complexes (the same as used for PADIF and IFP), resulting in one ranking for each reference complex. Therefore, multiple results are shown for TIFP: native = ranking based on the same reference complex as for IFP; best = ranking based on the reference complex that gave the best results (AUC based); average: averaged values of all individual rankings. For AChE, no ranking based on IFP could be generated since the tool yielded an error when processing the docking poses. AUC values are coloured from dark green (perfect AUC of 1.0) to dark red (random enrichment); EFs are coloured dependant on their values (from white to dark blue)