| Title |
FreeSolv: a database of experimental and calculated hydration free energies, with input files
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, June 2014
|
| DOI | 10.1007/s10822-014-9747-x |
| Pubmed ID | |
| Authors |
David L. Mobley, J. Peter Guthrie |
| 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 . |
X Demographics
The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 1 | 100% |
Mendeley readers
The data shown below were compiled from readership statistics for 224 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Portugal | 1 | <1% |
| Germany | 1 | <1% |
| Brazil | 1 | <1% |
| Czechia | 1 | <1% |
| United States | 1 | <1% |
| Unknown | 219 | 98% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 47 | 21% |
| Researcher | 35 | 16% |
| Student > Master | 31 | 14% |
| Student > Bachelor | 13 | 6% |
| Professor | 11 | 5% |
| Other | 35 | 16% |
| Unknown | 52 | 23% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 76 | 34% |
| Physics and Astronomy | 17 | 8% |
| Computer Science | 13 | 6% |
| Chemical Engineering | 13 | 6% |
| Biochemistry, Genetics and Molecular Biology | 11 | 5% |
| Other | 35 | 16% |
| Unknown | 59 | 26% |
Attention Score in Context
This research output has an Altmetric Attention Score of 13. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 05 April 2022.
All research outputs
#2,755,843
of 25,457,858 outputs
Outputs from Perspectives in Drug Discovery and Design
#74
of 949 outputs
Outputs of similar age
#26,756
of 242,916 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#4
of 15 outputs
Altmetric has tracked 25,457,858 research outputs across all sources so far. Compared to these this one has done well and is in the 89th percentile: it's in the top 25% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 949 research outputs from this source. They typically receive a little more attention than average, with a mean Attention Score of 5.3. This one has done particularly well, scoring higher than 92% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 242,916 tracked outputs that were published within six weeks on either side of this one in any source. This one has done well, scoring higher than 88% of its contemporaries.
We're also able to compare this research output to 15 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 73% of its contemporaries.