| Title |
VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, August 2011
|
| DOI | 10.1007/s10822-011-9465-6 |
| Pubmed ID | |
| Authors |
Álvaro Cortés Cabrera, Rubén Gil-Redondo, Almudena Perona, Federico Gago, Antonio Morreale |
| Abstract |
A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and can be used in those cases where the receptor's 3D structure is not known or for pre-filtering purposes. This updated version of VSDMIP is placed in the context of similar available software and its LBVS and SBVS capabilities are tested here on a reduced set of the Directory of Useful Decoys database. Comparison of results from both approaches confirms the trend found in previous studies that LBVS outperforms SBVS. We also show that by combining LBVS and SBVS, and using a cluster of ~100 modern processors, it is possible to perform complete VS studies of several million molecules in less than a month. As the main processes in VSDMIP are 100% scalable, more powerful processors and larger clusters would notably decrease this time span. The plugin is distributed under an academic license upon request from the authors. |
Mendeley readers
The data shown below were compiled from readership statistics for 42 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Brazil | 2 | 5% |
| Portugal | 1 | 2% |
| Germany | 1 | 2% |
| Russia | 1 | 2% |
| Spain | 1 | 2% |
| Poland | 1 | 2% |
| Unknown | 35 | 83% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 11 | 26% |
| Student > Ph. D. Student | 9 | 21% |
| Student > Bachelor | 4 | 10% |
| Professor > Associate Professor | 4 | 10% |
| Student > Doctoral Student | 3 | 7% |
| Other | 9 | 21% |
| Unknown | 2 | 5% |
| Readers by discipline | Count | As % |
|---|---|---|
| Agricultural and Biological Sciences | 13 | 31% |
| Chemistry | 11 | 26% |
| Biochemistry, Genetics and Molecular Biology | 5 | 12% |
| Computer Science | 3 | 7% |
| Pharmacology, Toxicology and Pharmaceutical Science | 2 | 5% |
| Other | 5 | 12% |
| Unknown | 3 | 7% |
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 10 January 2017.
All research outputs
#6,625,783
of 25,457,858 outputs
Outputs from Perspectives in Drug Discovery and Design
#317
of 949 outputs
Outputs of similar age
#35,967
of 131,849 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#8
of 13 outputs
Altmetric has tracked 25,457,858 research outputs across all sources so far. This one has received more attention than most of these and is in the 73rd percentile.
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 gotten more attention than average, scoring higher than 59% 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 131,849 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 72% of its contemporaries.
We're also able to compare this research output to 13 others from the same source and published within six weeks on either side of this one. This one is in the 38th percentile – i.e., 38% of its contemporaries scored the same or lower than it.