Can You Predict Solubilities of Thirty-Two Molecules Using a Database of One Hundred Reliable Measurements?
J. Chem. Inf. Modeling 2008, 48, 1289-1303.
DOI: 10.1021/ci800058v
Antonio Llinàs, Robert C. Glen and Jonathan M. Goodman

• All data (Excel spreadsheet)
  • (SMILES strings for probenecid and pseudoephedrine swapped: corrected file)
  • Please note that some of the InChI strings for sulfones have erroneous characters
• One hundred molecules with solubilities (SDF file)
• Thirty two molecules for predictions (SDF file)

• One hundred molecules with solubilities (Text file, tab separated)
• Thirty two molecules for predictions (Text file, tab separated)
  • (SMILES strings for probenecid and pseudoephedrine swapped: corrected file)

• E-mail predictions to JCIM@unm.edu,
  using the Prediction Scoring Sheet (Word document ; PDF)

• Closing date: September 15th, 2008

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This work was sponsored by Pfizer, through the Pfizer Institute for Pharmaceutical Materials Science.

Solubility studies are a focus of the Unilever Centre for Molecular Science Informatics in the groups of Robert Glen, Jonathan Goodman and John Mitchell.