• Bas Rustenburg
  • Genentech, South San Francisco, CA
  • Memorial Sloan Kettering, New York, NY // Chodera Lab
• John Chodera
  • Memorial Sloan Kettering, New York, NY
• David Mobley
  • University of California, Irvine, Irvine, CA

As part of the SAMPL5 challenge, cyclohexane-water distribution coefficients (Log D) have been measured at Genentech for 53 small, drug-like molecules. The technique used is a mass spectrometry-based assay as described in Lin & Pease, 2013.

Inside this repository you will find raw and processed data files containing the experimental data that was collected, the final results as well as the python scripts used to analyze the data.

See logD_final.txt for final data values, generated by analysis.py.

The experimental data that was used for the analysis is found in processed.xlsx.

Additionally, unprocessed, raw data files, as well as processing scripts are found in raw_data.

See docs for a documentation of the analysis.

• Dan Ortwine, Genentech
• Baiwei Lin, Genentech
• Joseph Pease, Genentech
• Justin Dancer, Genentech
• JW Feng, Denali Therapeutics
• Caitlin Bannan, University of California, Irvine // Mobley Lab