Figure 7
From: Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints
Graphical user interface of the 3DXfp browser at www.gdb.unibe.ch with clofedanol (DrugBank ID: DB04837) as query example. A. Molecule drawing window: the query molecule can be drawn or copy pasted as SMILES or SDF or MOL2 format. B. Alternative entry window for ligands from PDB with doxepin loaded from 3RZE, Histamine H1 receptor, as example. C. Result window displaying the 3DXfp nearest neighbors of Clofedanol.