Ranker

The Ranker pipeline performs physicochemical filtering, followed by docking on a set of input ligands and filters the ones with a docking score greater than that of a specified reference ligand. ADMET analysis, followed by non-covalent interaction (NCI) analysis, is performed on the ligands passing the docking threshold. The Ranker pipeline is integrated with MAIMol, such that the output of MAIMol can be passed to Ranker as input.

Ranker performs docking using the UniDock tool. Docking scores and poses obtained from other docking tools such as AutoDock may not therefore match with those from Ranker.

📄️ User Input

The user inputs required for a Ranker job are shown below.

📄️ Output

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

📄️ Visualize Results

Upon clicking the “Visualize Results” option in the “Actions” column, a table of ranked molecules, along with several of their properties is displayed.