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MolBench

MolBench is an interactive small molecule drawing, editing, and feature optimisation-focused library designing tool with live mapping of docking scores and other physicochemical properties.

Home Screen​

The MolBench home screen provides the choice to start a new session or edit/review a previous run session (Figure 1).

MoleculeGEN MolBench Image

Figure 1. The home screen of MolBench shows various menus, including the input menu to create a new session, “Create Session” (1), a list of all sessions created to date: “All Sessions” (2), the display menu (3), the session ID (4), the action items to revisit, edit, or delete a specific session, “Actions” (5), the scroll bar to scroll left and write in the page (6), the page settings (7), and the option to go back to the main dashboard (8).

To begin a new session, the user must choose option 1, "Create Session," and to revisit or end an existing session, they must choose option 5, "Action". A new page called "Create Editor Session" (Figure 2) will show up on the screen once the user hits the option “Create Session”.

📄️ Create Session

Figure 2. The “Create Editor Session” page of MolBench, shows the “Session Name” and tags (1); Browse button (2) to upload protein-ligand complex files in PDB format; Residue Name field (3) to select the name of the bound ligand or Het atoms in the uploaded protein-ligand complex file; Protein Chain field (4), which is an option to select a specific chain for ligand modification/designing; Checkbox to Enable Copilot Feature (5); and the “Create” button to start the session (6).