ADMET Predictor® User Manual
ADMET Predictor® User Manual
Breadcrumbs

7.1.3. Interactive Input: MOL

7.1.3. Interactive Input: MOL

Files that are in the .MOL format provide a quick and convenient method for directly transferring 2D structures from molecule drawing programs such as ISIS/Draw or ChemDraw into ADMET Predictor. In this tutorial, the input is an entire group of files in the ISIS/Draw .MOL format, with each file containing a single molecule.

  1. On the ADMET Predictor main menu, click File >> Open. The Open dialog will open.

  2. Browse to the folder C:\Users\\<user_name>\AppData\Local\SimulationsPlus, Inc\ADMET_Predictor13.0. In file type filter pulldown select MOL.

  3. Press and hold the Ctrl key, and then select Benzene.mol, Caffeine.mol, Carbamazepine.mol, Cetirizine.mol, Enalapril.mol, Phenol.mol, and Piroxicam.mol, and then click Open.

  4. Accept the default identifier, \<Use First Line>, and click OK.

The selected input files are loaded into one spreadsheet. Please note that MOL format provides for compound name and structure only. You can use a text editor to manually assemble multiple .MOL files into one SDF file, and then enter any supplementary data directly into the SDF File.

  1. Select Calculate ADMET Properties from the DATA menu.

The Calculate ADMET properties dialog opens. The default run options for carrying out ADMET property estimations are displayed in the dialog.

images_image_166_.png

  1. Click Calculate to accept the default run options.

The results of the ADMET property estimations for the demonstration .MOL files are displayed in the spreadsheet.

images_image_214_.png

NOTES:

1. Before using ADMET Predictor to analyze your own MOL data, Simulations Plus recommends that you use a text editor to open the Benzene.mol file and examine its format. (Remember, all demonstration compounds are located in the ADMET Predictor \<AppData> folder.) Note how the structure of the ISIS/Draw .MOL file is similar the structure of an ISIS/Base .SDF file, but that the file does not contain supplementary data other than structure and because the file contains a single molecule, it does not use the $$$$ separator.

2. MOL files are a quick and convenient way of direct transfer of 2D structures from molecule drawing programs, such as ISIS/Draw, into ADMET Predictor. The 3D MOL structure is also available. Please check whether your preferred molecular drawing program can export structures in the MOL format.