7.1. ADMET Predictor Inputs

7.1. ADMET Predictor Inputs

ADMET Predictor supports eight input file formats:

    • ISIS/Base Structure Data Format (*.sd, *.sdf)

    • ChemDraw Structure Molfile (*.mol)

    • ISIS/Base Reaction Data Format (*.rdf)

    • XTK native ADMET Predictor compressed data format (*.xtk)

    • CTK native ADMET Predictor and MedChem Studio data format (*.ctk)

    • SMILES strings (2D structures only, *.smi)

    • QMD native ADMET Predictor data format (*.qmd)

    • Text data format (*.txt)

The purpose of this chapter is to introduce you to working with some of these input file formats in ADMET Predictor, including detailing any special considerations or requirements for working with the files and familiarizing yourself, at a high level, with the output that is produced from these files. To accomplish this, in every tutorial in this chapter, you carry out an ADMET property estimation on a small database of demonstration compounds that are installed with ADMET Predictor.

The following topics are covered:

• Interactive Input: SMILES

• Interactive Input: SDF

• Interactive Input: MOL

NOTE: Before carrying out the tutorials in this chapter, Simulations Plus strongly recommends that you read the background information on input files.