Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge

New Results

Ariën S. Rustenburg, Justin Dancer, Baiwei Lin, Jianwen A. Feng, Daniel F. Ortwine, View ORCID ProfileDavid L. Mobley, John D. Chodera

doi: https://doi.org/10.1101/063081

Ariën S. Rustenburg

1Graduate Program in Physiology, Biophysics, and Systems Biology, Weill Cornell Medical College, New York, NY 10065

2Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, United States

Justin Dancer

3Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, United States

Baiwei Lin

3Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, United States

Jianwen A. Feng

4Denali Therapeutics, 201 Gateway Blvd, South San Francisco, CA 94080, United States

Daniel F. Ortwine

3Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, United States

David L. Mobley

5Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, Irvine, California 92697, United States

John D. Chodera

2Computational Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, United States

README for Supplementary Data
Analysis code and raw data files
Parent and daughter ions used in MRM (results from DQ analysis)
Raw HPLC integrated chromatography data, used to calculate log D. Includes measurements that were not used in the final calculation of log D due to lo
Distributions of log D obtained by performing parametric bootstrap analysis.
Identifiers for all SAMPL5 compounds, including those for which no measurements were obtained.
correlation analysis between chemical descriptors and uncertainty in log D. Also includes pKa data.
SDF file containing molecular structures of SAMPL5 compounds.