| Title |
A global resource for computational chemistry
|
|---|---|
| Published in |
Journal of Molecular Modeling, July 2005
|
| DOI | 10.1007/s00894-005-0278-1 |
| Pubmed ID | |
| Authors |
Peter Murray-Rust, Henry S. Rzepa, James J. P. Stewart, Yong Zhang |
| Abstract |
A modular distributable system has been built for high-throughput computation of molecular structures and properties. It has been used to process 250,000 compounds from the NCI database and to make the results searchable by structures and properties. The IUPAC/NIST InChI specification and algorithm has been used to index the structures and enforce integrity during computation. A number of novel features of the PM5 Hamiltonian were identified as a result of the high-throughput approach. The system and the data can be redistributed and reused and promote the value of computed data as a primary chemical resource. |
Mendeley readers
The data shown below were compiled from readership statistics for 19 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 2 | 11% |
| United Kingdom | 1 | 5% |
| Unknown | 16 | 84% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 4 | 21% |
| Student > Ph. D. Student | 4 | 21% |
| Professor > Associate Professor | 3 | 16% |
| Librarian | 2 | 11% |
| Other | 1 | 5% |
| Other | 3 | 16% |
| Unknown | 2 | 11% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 5 | 26% |
| Physics and Astronomy | 4 | 21% |
| Materials Science | 2 | 11% |
| Biochemistry, Genetics and Molecular Biology | 1 | 5% |
| Environmental Science | 1 | 5% |
| Other | 3 | 16% |
| Unknown | 3 | 16% |
Attention Score in Context
This research output has an Altmetric Attention Score of 6. 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 06 August 2014.
All research outputs
#5,476,706
of 22,713,403 outputs
Outputs from Journal of Molecular Modeling
#112
of 810 outputs
Outputs of similar age
#16,392
of 57,231 outputs
Outputs of similar age from Journal of Molecular Modeling
#2
of 4 outputs
Altmetric has tracked 22,713,403 research outputs across all sources so far. Compared to these this one has done well and is in the 75th percentile: it's in the top 25% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 810 research outputs from this source. They receive a mean Attention Score of 2.7. This one has done well, scoring higher than 86% 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 57,231 tracked outputs that were published within six weeks on either side of this one in any source. This one has gotten more attention than average, scoring higher than 71% of its contemporaries.
We're also able to compare this research output to 4 others from the same source and published within six weeks on either side of this one. This one has scored higher than 2 of them.