Fig. 3

The webDrugCS website and its functionalities. a Starting page of the webDrugCS. MQN, SMIfp, APfp, Xfp and Sfp 3D-spaces of the DrugBank database can be accessed by clicking on respective buttons. A list of molecules to be mapped on any 3D-space of the DrugBank database can be entered (format: SMILES) into the text box provided in the lower part of the page. See main text for the exact input format and details. b Interactive visualization window for MQN 3D-spaces obtained by clicking the button corresponding to MQN in the starting page. The 3D-space is shown with color coding using HBA atom count. On mouse over the panel at top left displays the molecule at the corresponding grid point. The example shown is cyproheptadine. c The DrugBank page for cyproheptadine was obtained by clicking the drug code displayed in the left panel in b. d Multifingerprint browser window for DrugBank with the cyproheptadine as query, obtained by clicking the “Link to browser” option in the control panel (top right panel in b). e Results window displaying the MQN-nearest neighbors of the query cyproheptadine in DrugBank