experimental_data

Experimental values of the SAMPL7 challenge molecules

Experimental values for the 22 challenge molecules are available in this directory.

Manifest

• Experimental_Properties_of_SAMPL7_Compounds.pdf: A table containing experimental properties of the SAMPL7 compounds in .PDF format.

• Experimental_Properties_of_SAMPL7_Compounds.csv: A table containing experimental properties of the SAMPL7 compounds in CSV format. (The logP and logD data for SM41 and SM43 have been corrected per the Ballatore lab; their source data will be updated in a forthcoming erratum.)

• experimental_ID_and_SAMPL7_molecule_ID_table.csv: A table that matches experimental molecule IDs to SAMPL7 challenge molecule IDs (.CVS format).

Publication on experimental measurements

Karol R. Francisco, Thomas J. Paniak, Marisa C. Kozlowski, and Carlo Ballatore. "Structure Property Relationships of N-Acylsulfonamides and Related Bioisosteres". European Journal of Medicinal Chemistry. 2021 March. https://doi.org/10.1016/j.ejmech.2021.113399

This was updated with a corrigendum with new values for logP and logD of compounds 27 and 29 (SM41 and SM43), and the intrinsic solubility of compound 14. These values have been corrected in the experimental values provided here as of Oct. 20, 2021.