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.

Figure 2: Job submission pop-up message and tabular list of jobs.

The status field can be updated by refreshing the browser page, or just the jobs table, by using the refresh button at the top right of the table. Once the job is successfully executed, the user can go to the “Actions” column to visualise the results, download the results, or see the error message (in case the job has failed). Upon clicking on “Visualize Results”, the user is shown the results table as shown in Figure 3. The results table shows the SMILES strings and 2D structures of the molecules generated by MAIMol 2.0, along with an exhaustive list of properties. The properties consist of all properties calculated by the Screenie and ADMET modules, as well as the docking scores, key interactions, and number of chiral centers. The “Show” link under the “Job Details” column shows the details of the inputs to the job. Other columns visible in the jobs table are self-explanatory.

Figure 3: MAIMol 2.0 results table.

Note: The results table opens in the “Rank A*” tab by default. In case there are no Rank A* molecules generated, the table may be blank in that case. The user can check the Rank A and Rank B molecules by going to the respective tabs (Figure 3, top left). The definitions of the different ranks are provided in the “Grading System” tab.

The drop-down menu available beside the “Scroll to View” button (Figure 3, top right) provides two different “view mode” options: the “Grid” option provides larger 2D structures, while the “Statistics” mode provides the histogram distributions of docking scores and a number of medicinal chemistry properties for the entire set of generated molecules. Both these view modes are added below the results table upon selection of the mode. The default selection is “None”, in which case there is nothing below the results table.