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Mendeley readers
Attention Score in Context
| Title |
Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, November 2010
|
| DOI | 10.1007/s10822-010-9397-6 |
| Pubmed ID | |
| Authors |
Alpeshkumar K. Malde, Alan E. Mark |
| Abstract |
Despite its central role in structure based drug design the determination of the binding mode (position, orientation and conformation in addition to protonation and tautomeric states) of small heteromolecular ligands in protein:ligand complexes based on medium resolution X-ray diffraction data is highly challenging. In this perspective we demonstrate how a combination of molecular dynamics simulations and free energy (FE) calculations can be used to correct and identify thermodynamically stable binding modes of ligands in X-ray crystal complexes. The consequences of inappropriate ligand structure, force field and the absence of electrostatics during X-ray refinement are highlighted. The implications of such uncertainties and errors for the validation of virtual screening and fragment-based drug design based on high throughput X-ray crystallography are discussed with possible solutions and guidelines. |
Mendeley readers
The data shown below were compiled from readership statistics for 60 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United Kingdom | 2 | 3% |
| United States | 2 | 3% |
| France | 1 | 2% |
| Vietnam | 1 | 2% |
| Austria | 1 | 2% |
| Portugal | 1 | 2% |
| Czechia | 1 | 2% |
| Germany | 1 | 2% |
| Russia | 1 | 2% |
| Other | 1 | 2% |
| Unknown | 48 | 80% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 19 | 32% |
| Researcher | 15 | 25% |
| Other | 6 | 10% |
| Professor > Associate Professor | 3 | 5% |
| Lecturer | 2 | 3% |
| Other | 8 | 13% |
| Unknown | 7 | 12% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 23 | 38% |
| Agricultural and Biological Sciences | 14 | 23% |
| Biochemistry, Genetics and Molecular Biology | 6 | 10% |
| Computer Science | 4 | 7% |
| Physics and Astronomy | 2 | 3% |
| Other | 3 | 5% |
| Unknown | 8 | 13% |
Attention Score in Context
This research output has an Altmetric Attention Score of 8. 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 16 February 2011.
All research outputs
#4,829,384
of 25,457,297 outputs
Outputs from Perspectives in Drug Discovery and Design
#214
of 949 outputs
Outputs of similar age
#20,894
of 110,108 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#4
of 9 outputs
Altmetric has tracked 25,457,297 research outputs across all sources so far. Compared to these this one has done well and is in the 81st 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 well, scoring higher than 76% 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 110,108 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 81% of its contemporaries.
We're also able to compare this research output to 9 others from the same source and published within six weeks on either side of this one. This one has scored higher than 5 of them.