Projects per year
Description
Drug-Like Solubility - 100 compounds. A set of 100 molecules with measured and reported intrinsic aqueous solubilities, together with a suggested 75-25 training-test split.
| Date made available | 31 Oct 2017 |
|---|---|
| Publisher | University of St Andrews |
| Temporal coverage | 2001 - 2017 |
| Date of data production | 20 May 2011 - 27 Oct 2017 |
Keywords
- solubility
Projects
- 1 Finished
-
Machine Learning Approaches to Predict: Machine Learning Approaches to Predict Enzyme Function
Mitchell, J. B. O. (PI) & De Ferrari, L. (Researcher)
1/09/11 → 31/12/14
Project: Standard
Research output
- 2 Article
-
Can human experts predict solubility better than computers?
Boobier, S., Osbourn, A. & Mitchell, J. B. O., 13 Dec 2017, In: Journal of Cheminformatics. 9, 63Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules
McDonagh, J., Nath, N., De Ferrari, L., van Mourik, T. & Mitchell, J. B. O., 24 Feb 2014, In: Journal of Chemical Information and Modeling. 54, 3, p. 844-856 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile