You are seeing a free-to-access but limited selection of the activity Altmetric has collected about this research output.
Click here to find out more.
X Demographics
Mendeley readers
Attention Score in Context
| Title |
Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA
|
|---|---|
| Published in |
Frontiers in Chemistry, June 2018
|
| DOI | 10.3389/fchem.2018.00229 |
| Pubmed ID | |
| Authors |
Giulio Poli, Thomas Seidel, Thierry Langer |
| Abstract |
Herein we present the algorithm and performance assessment of our newly developed conformer generator iCon that was implemented in LigandScout 4.0. Two data sets of high-quality X-ray structures of drug-like small molecules originating from the Protein Data Bank (200 ligands) and the Cambridge Structural Database (481 molecules) were used to validate iCon's performance in the reproduction of experimental conformations. OpenEye's conformer generator OMEGA was subjected to the same evaluation and served as a reference software in this analysis. We tested several setting patterns in order to identify the most suitable and efficient ones for conformational sampling with iCon; equivalent settings were also tested on OMEGA in order to compare the results obtained from the two programs and better assess iCon's performance. Overall, this study proved that iCon is able to generate reliable representative conformational ensembles of drug-like small molecules, yielding results comparable to those showed by OMEGA, and thus is ready to serve as a valuable tool for computer-aided drug design. |
X Demographics
The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Switzerland | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 1 | 100% |
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 % |
|---|---|---|
| Unknown | 60 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 11 | 18% |
| Student > Ph. D. Student | 9 | 15% |
| Student > Master | 8 | 13% |
| Student > Bachelor | 6 | 10% |
| Other | 3 | 5% |
| Other | 4 | 7% |
| Unknown | 19 | 32% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 18 | 30% |
| Biochemistry, Genetics and Molecular Biology | 7 | 12% |
| Pharmacology, Toxicology and Pharmaceutical Science | 6 | 10% |
| Computer Science | 3 | 5% |
| Arts and Humanities | 1 | 2% |
| Other | 3 | 5% |
| Unknown | 22 | 37% |
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 28 September 2021.
All research outputs
#4,137,050
of 23,090,520 outputs
Outputs from Frontiers in Chemistry
#262
of 6,038 outputs
Outputs of similar age
#80,293
of 328,030 outputs
Outputs of similar age from Frontiers in Chemistry
#10
of 170 outputs
Altmetric has tracked 23,090,520 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 6,038 research outputs from this source. They receive a mean Attention Score of 2.1. This one has done particularly well, scoring higher than 95% 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 328,030 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 170 others from the same source and published within six weeks on either side of this one. This one has done particularly well, scoring higher than 94% of its contemporaries.