Figure 4
From: A combinatorial approach for the discovery of cytochrome P450 2D6 inhibitors from nature
Validation of the workflow for building and profiling a 3D-database with the CYP2D6 inhibitor pharmacophore model. (A) The PubChem Assay AID891 was used as a test-database including 1623 active and 6338 inactive compounds. After the 3D conformer generation, 1617 actives and 6222 inactives remained in the database. (B) To generate the 3D-database we used the FAST and the BEST modes, respectively. For the profiling of the four 3D-databases, we applied a rigid and a flexible search with the already published pharmacophore model, respectively. The various settings yielded different hit lists, which compositions were quantified using the EF and ACC.
