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).

Before starting a new session (Figure 2, Option 6), the user must enter all required information, which is indicated by light blue background numbers on the screen page (Figure 2, options 1 to 4).

Before selecting the protein chain and residue name, the user must first choose the PDB file for the protein or target of interest using the Browse option.

Enable Copilot Features (Figure 2, Option 5) is an optional AI-enabled command prompt-based feature for the automatic generation of new ligands as per the text prompts submitted by the user (see manual for the CoPilot module for details). The optional feature is marked on a light yellow background.