| Title |
Efficient overlay of small organic molecules using 3D pharmacophores
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, October 2006
|
| DOI | 10.1007/s10822-006-9078-7 |
| Pubmed ID | |
| Authors |
Gerhard Wolber, Alois A. Dornhofer, Thierry Langer |
| Abstract |
Aligning and overlaying two or more bio-active molecules is one of the key tasks in computational drug discovery and bio-activity prediction. Especially chemical-functional molecule characteristics from the view point of a macromolecular target represented as a 3D pharmacophore are the most interesting similarity measure when describing and analyzing macromolecule-ligand interaction. In this study, a novel approach for aligning rigid three-dimensional molecules according to their chemical-functional pharmacophoric features is presented and compared to the overlay of experimentally determined poses in a comparable macromolecule coordinate frame. The presented approach identifies optimal chemical feature pairs using distance and density characteristics obtained by correlating pharmacophoric geometries and thus proves to be faster than existing combinatorial alignment methods and creates more reasonable alignments than pure atom-based methods. Examples will be provided to demonstrate the feasibility, speed and intuitiveness of this method. |
Mendeley readers
The data shown below were compiled from readership statistics for 198 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Brazil | 6 | 3% |
| United States | 3 | 2% |
| France | 2 | 1% |
| Hungary | 1 | <1% |
| Indonesia | 1 | <1% |
| India | 1 | <1% |
| Germany | 1 | <1% |
| Iran, Islamic Republic of | 1 | <1% |
| United Kingdom | 1 | <1% |
| Other | 2 | 1% |
| Unknown | 179 | 90% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 49 | 25% |
| Researcher | 32 | 16% |
| Student > Master | 28 | 14% |
| Student > Bachelor | 20 | 10% |
| Other | 10 | 5% |
| Other | 35 | 18% |
| Unknown | 24 | 12% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 67 | 34% |
| Agricultural and Biological Sciences | 33 | 17% |
| Pharmacology, Toxicology and Pharmaceutical Science | 19 | 10% |
| Biochemistry, Genetics and Molecular Biology | 15 | 8% |
| Computer Science | 12 | 6% |
| Other | 22 | 11% |
| Unknown | 30 | 15% |
Attention Score in Context
This research output has an Altmetric Attention Score of 3. 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 April 2012.
All research outputs
#8,571,053
of 25,457,858 outputs
Outputs from Perspectives in Drug Discovery and Design
#420
of 949 outputs
Outputs of similar age
#29,644
of 84,789 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#7
of 14 outputs
Altmetric has tracked 25,457,858 research outputs across all sources so far. This one is in the 43rd percentile – i.e., 43% of other outputs scored the same or lower than it.
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 is in the 30th percentile – i.e., 30% of its peers scored the same or lower than it.
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 84,789 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 13th percentile – i.e., 13% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 14 others from the same source and published within six weeks on either side of this one. This one is in the 7th percentile – i.e., 7% of its contemporaries scored the same or lower than it.