Figure 1.

The ZINCPharmer interface. The Jmol-based molecular viewer is in the upper left and displays the pharmacophore features as spheres within the context of the interaction structure. A negative ion feature is shown in red mesh and the selected hydrogen acceptor in solid orange. Both a receptor structure, shown as a translucent partial-charge mapped surface, and a ligand structure, from which an interaction pharmacophore is automatically derived, may be uploaded. The pharmacophore query editor is shown in the bottom left and supports the interactive modification of the properties of the pharmacophore, including directions of hydrogen bonds and the size of hydrophobic regions. The full query session state can be saved and restored. Additional property filters, such as molecular weight, may be specified under the Filters tab while the visual styles of the molecular viewer may be set under the Viewer tab. The results browser is on the right and displays the ZINC id, which links directly to the ZINC database and purchasing information, the minimal RMSD of the compound pose to the query, the molecular weight and the number of rotatable bonds. The results may be sorted by any of the numerical features and the full set of result structures may be downloaded.