The SAMPL7 PAMPA Permeability Challenge consists of predicting the permeabilities of 22 molecules. This challenge is optional and will be run at the same time as the pKa and partition coefficient challenge (both of which are also optional).
Provided is a .CSV file containing IDs and SMILES strings for each molecule in the form of SMXX from SM25 to SM46. The enumerated microstates for each molecule and the .MOL2 and .SDF files for each microstate can be found here.
Instructions for the permeability challenge: permeability_challenge_instructions.md
Submission template for the permeability challenge: submission_template/permeability_prediction_template.csv
Please note that permeabilities for compounds SM33, SM35, and SM39 were not determined, so these compounds are optional. Additionally, compounds SM35, SM36 and SM37 are enantiopure and have a chiral center. All other compounds are not chiral. The version of these compounds with specified chirality should be used; refer to challenge instructions for more details.
Experimental permeability data will made available after the challenge deadline.
analysis/- Folder containing permeability analysis and predictions.SAMPL7_molecule_ID_and_SMILES.csv- A.CSVfile containing SMILES strings. Additionally, the pKa challenge has enumerated microstates for each molecule.submission_template/permeability_prediction_template.csv- An empty prediction submission template file.example_submission_file/permeability-DanielleBergazinExampleFile-1.csv- An example submission file filled with random values to illustrate expected format.permeability_challenge_instructions.md- Instructions for permeability challenge.