FreeSolv specifications

Information


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

Maintainer


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Publication for Free Solvation Database

FreeSolv citations

 (2)
library_books

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

2017
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 […]

library_books

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

2017
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.

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