The SAMPL7 log P Challenge consists of predicting the water-octanol partition coefficients of 22 molecules. Our aim is to evaluate how well current models can capture the transfer free energy of small molecules between different solvent environments through blind predictions. Challenge participants will be asked to predict the difference in free energy for the neutral form between water and octanol. This challenge is optional and will be run at the same time as the pKa and permeability challenge (both of which are also optional).
We would like to note that 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.
Tripos MOL2 and SDF files for the molecules can be found here and are indicated by the ID tag SMXX_micro000.
Instructions for the log P challenge: logP_challenge_instructions.md
Submission template for the log P challenge: submission_template/logP_prediction_template.csv
Experimental log P measurements will made available after the challenge deadline.
analysis/- Contains analysis of log P predictions and participant submissions.molecule_ID_and_SMILES.csv- A.CSVfile that contains SAMPL7 log P challenge molecule IDs and isomeric SMILES. These were selected from the enumerated microstates from the pKa challenge (specificallySMXX_micro000, which is a neutral form of the molecule).submission_template/logP_prediction_template.csv- An empty prediction submission template file.example_submission_file/logP-DanielleBergazinExampleFile-1.csv- An example submission file filled with random values to illustrate expected format.logP_challenge_instructions.md- Instructions for the log P challenge.