ArticleJournal of computer-aided molecular design2014
FreeSolv: a database of experimental and calculated hydration free energies, with input files.
Article in Journal of computer-aided molecular design, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 174 papers.
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Who cites it
174 citing papers in PubMed.
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- Smoother Alchemical Transformations via Enveloping Distribution Sampling for Free-Energy Estimation.Journal of chemical theory and computation · 2026Article
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- A Novel Covalent Inhibitor Fragment for the SARS-CoV-2 Main Protease Identified by Target-Specific Deep Learning.ACS chemical biology · 2026Article
- Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model.Journal of chemical theory and computation · 2026Article
- Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations.Journal of chemical theory and computation · 2026Article
- Physics-informed deep learning for molecular solubility prediction: integrating thermodynamic constraints with neural network architectures.Scientific reports · 2026Article
- ProQSAR: A modular and reproducible framework for small-data QSAR modeling with fit-and-use models.Journal of cheminformatics · 2026Article
- Graph latent diffusion-based molecular representation learning for enhanced generalization in molecular property prediction.Journal of cheminformatics · 2026Article
- General-Purpose Models for the Chemical Sciences: LLMs and Beyond.Chemical reviews · 2026Review
114 more citing papers are in PubMed but not listed here.
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Authors and funding
2 authors.
Funding
Abstract
This work provides a curated database of experimental and calculated hydration free energies for small neutral molecules in water, along with molecular structures, input files, references, and annotations. We call this the Free Solvation Database, or FreeSolv. Experimental values were taken from prior literature and will continue to be curated, with updated experimental references and data added as they become available. Calculated values are based on alchemical free energy calculations using molecular dynamics simulations. These used the GAFF small molecule force field in TIP3P water with AM1-BCC charges. Values were calculated with the GROMACS simulation package, with full details given in references cited within the database itself. This database builds in part on a previous, 504-molecule database containing similar information. However, additional curation of both experimental data and calculated values has been done here, and the total number of molecules is now up to 643. Additional information is now included in the database, such as SMILES strings, PubChem compound IDs, accurate reference DOIs, and others. One version of the database is provided in the Supporting Information of this article, but as ongoing updates are envisioned, the database is now versioned and hosted online. In addition to providing the database, this work describes its construction process. The database is available free-of-charge via http://www.escholarship.org/uc/item/6sd403pz .
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