##



| file                | property      | source | # of molecules |
|:------------------- |:-------------:|:------:| ---------------:|
| solubility_data.txt | Aqueous solubility | [http://www.vcclab.org/lab/alogps/]( Virtual Computational Chemistry Laboratory) | 1,311|







### notes on solubility data
This data set was used in ALOGPS 2.0 (except for several molecules that
were corrected by Dr. A. Yan after publication of this article)

Tetko, I.V.; Tanchuk, V.Yu.; Kasheva, T.N.; Villa, A.E.P. Estimation of
Aqueous Solubility of Chemical Compounds using E-state Indices
J. Chem. Inf. Comput. Sci., 2001, 41, 1488-1493.

This set is derived from

Huuskonen J.; Estimation of aqueous solubility for a diverse set of organic
compounds based on molecular topology, J. Chem. Inf. Comput. Sci.
2000 40, 773-777.

after correction of SMILES and CAS RN of compounds. It was also used in:

Yan, A.; Gasteiger, J.; Prediction of aqueous solubility of organic
compounds based on a 3D structure representation.
J. Chem. Inf. Comput. Sci. 2003 43, 429-434.

A new version of the program, ALOGPS 2.1, developed with this set is available on-line at
http://www.vcclab.org

First 878 molecules correpond to the training set used in the article
 and also corresponds to the training set of Huuskonen.
The ALOGPS 2.1 was developed using all molecules.