| Title |
Development and validation of an improved algorithm for overlaying flexible molecules
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, April 2012
|
| DOI | 10.1007/s10822-012-9573-y |
| Pubmed ID | |
| Authors |
Robin Taylor, Jason C. Cole, David A. Cosgrove, Eleanor J. Gardiner, Valerie J. Gillet, Oliver Korb |
| Abstract |
A program for overlaying multiple flexible molecules has been developed. Candidate overlays are generated by a novel fingerprint algorithm, scored on three objective functions (union volume, hydrogen-bond match, and hydrophobic match), and ranked by constrained Pareto ranking. A diverse subset of the best ranked solutions is chosen using an overlay-dissimilarity metric. If necessary, the solutions can be optimised. A multi-objective genetic algorithm can be used to find additional overlays with a given mapping of chemical features but different ligand conformations. The fingerprint algorithm may also be used to produce constrained overlays, in which user-specified chemical groups are forced to be superimposed. The program has been tested on several sets of ligands, for each of which the true overlay is known from protein-ligand crystal structures. Both objective and subjective success criteria indicate that good results are obtained on the majority of these sets. |
X Demographics
The data shown below were collected from the profiles of 5 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United Kingdom | 3 | 60% |
| Unknown | 2 | 40% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 3 | 60% |
| Scientists | 2 | 40% |
Mendeley readers
The data shown below were compiled from readership statistics for 38 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 2 | 5% |
| Germany | 1 | 3% |
| Romania | 1 | 3% |
| Unknown | 34 | 89% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 12 | 32% |
| Student > Ph. D. Student | 9 | 24% |
| Other | 4 | 11% |
| Student > Master | 3 | 8% |
| Student > Doctoral Student | 1 | 3% |
| Other | 4 | 11% |
| Unknown | 5 | 13% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 12 | 32% |
| Computer Science | 7 | 18% |
| Agricultural and Biological Sciences | 4 | 11% |
| Biochemistry, Genetics and Molecular Biology | 2 | 5% |
| Engineering | 2 | 5% |
| Other | 4 | 11% |
| Unknown | 7 | 18% |
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 26 April 2017.
All research outputs
#6,509,330
of 25,457,297 outputs
Outputs from Perspectives in Drug Discovery and Design
#313
of 949 outputs
Outputs of similar age
#42,675
of 175,764 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#10
of 17 outputs
Altmetric has tracked 25,457,297 research outputs across all sources so far. This one has received more attention than most of these and is in the 74th 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 67% 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 175,764 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 75% of its contemporaries.
We're also able to compare this research output to 17 others from the same source and published within six weeks on either side of this one. This one is in the 41st percentile – i.e., 41% of its contemporaries scored the same or lower than it.