FreeSolv specifications


Unique identifier OMICS_25869
Name FreeSolv
Alternative name Free Solvation Database
Restrictions to use None
Community driven No
Data access File download
User data submission Not allowed
Maintained No


This tool is not available anymore.

Publication for Free Solvation Database

FreeSolv citations


MoleculeNet: a benchmark for molecular machine learning† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02664a

PMCID: 5868307
PMID: 29629118
DOI: 10.1039/c7sc02664a

[…] of the scope of this paper, we note similarly that customized deep learning algorithms could in principle supplant the need for hand-derived, specialized features in such biophysical settings. On the FreeSolv dataset, comparison between conventional ab initio calculations and graph-based models for the prediction of solvation energies shows that data-driven methods can outperform physical algorith […]


Towards a critical evaluation of an empirical and volume based solvation function for ligand docking

PLoS One
PMCID: 5360343
PMID: 28323889
DOI: 10.1371/journal.pone.0174336

[…] energies correlated with experimental solvation energies, and computational efficiency. In an attempt to test the ability of the proposed SV model to reproduce solvation energies, we used the dataset FreeSolv [], which is a curated database of solvation free energies for small molecules. Since the SV model is pairwise model accounting for the desolvation energy due to the interaction between a lig […]

FreeSolv institution(s)
Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, CA, USA; Department of Chemistry, University of New Orleans, New Orleans, LA, USA; Department of Chemistry, University of Western Ontario, London, ON, Canada
FreeSolv funding source(s)
Supported by the National Institutes of Health (1R15GM096257-01A1), and computing support from the UCI GreenPlanet cluster, supported in part by NSF Grant CHE-0840513.

FreeSolv reviews

star_border star_border star_border star_border star_border
star star star star star

Be the first to review FreeSolv