MAIMol 2.0

MAIMol presents users with in-silico–generated molecular candidates that satisfy drug-likeness and physicochemical criteria, exhibit favourable synthetic accessibility, and are computationally prioritised for strong target binding, key non-covalent interactions (NCIs), and acceptable ADMET properties.

📄️ User Inputs

1. Protein Structure (.pdb file): Upload the .pdb file containing the protein structure for which ligands are to be generated. Note that a PDB with a ligand bound to the desired binding pocket is required, as MAIMol 2.0 uses the ligand location for inferring the target site. Select the residue name for the ligand bound to the desired binding site, and the relevant protein chain in the “Residue and Protein Chain” option.

📄️ Outputs

When the “Submit” button is clicked, a green pop-up message appears, mentioning the Job ID (Figure 2). At the same time, the submitted job gets listed in the table of jobs below the pop-up message.