User Inputs

The user input area is marked in Figure 1 by the blue rectangle. The user inputs the molecules for which the ADMET properties are to be predicted. This can be done either one molecule at a time, with a single SMILES string for the intended molecule entered in the “Enter a SMILES string” field (Figure 1, “1”), or as a “.csv” file containing the SMILES strings for a set of molecules in a single column via the “Browse” button (Figure 1, “2”). The “Download Sample” option (Figure 1, “3”) provides an example of the input file. Once an input “.csv” file is selected, the column containing the SMILES strings can be specified by the user in the “SMILES column header” field (Figure 1, “4”). This enables the use of input files with multiple columns of data if desired.

Figure 1. The ADMET Pro screen, has the user input panel marked in blue. The field for entering a single SMILES, the “Browse” button for uploading .csv files of SMILES, the link for downloading sample input files, and the field for specifying the column containing the SMILES strings in the input .csv file are marked as “1,” “2,” “3,” and “4,” respectively.