| Title |
Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, July 2016
|
| DOI | 10.1007/s10822-016-9927-y |
| Pubmed ID | |
| Authors |
Andreas Klamt, Frank Eckert, Jens Reinisch, Karin Wichmann |
| Abstract |
The Conductor-Like-Screening-Model for Real Solvents (COSMO-RS) method has been used for the blind prediction of cyclohexane-water distribution coefficients logD within the SAMPL challenge. The partition coefficient logP of the neutral species was calculated first and then corrected for dissociation or protonation, as appropriate for acidic or basic solutes, to obtain the cyclohexane-water logD. Using the latest version of the COSMOtherm implementation, this approach in combination with a rigorous conformational sampling yielded a predictive accuracy of 2.11 log units (RMSD) for the 53 compounds of the blind prediction dataset. By that it was the most accurate of all contest submissions and it also achieved the best rank order. The RMSD mainly arises from a group of outliers in the negative logD range, which at least partly may arise from dimerization or other experimental problems coming up for very polar molecules in very non-polar solvents. |
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 % |
|---|---|---|
| Unknown | 42 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 13 | 31% |
| Researcher | 7 | 17% |
| Professor | 4 | 10% |
| Student > Bachelor | 2 | 5% |
| Student > Postgraduate | 2 | 5% |
| Other | 5 | 12% |
| Unknown | 9 | 21% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 13 | 31% |
| Chemical Engineering | 8 | 19% |
| Biochemistry, Genetics and Molecular Biology | 2 | 5% |
| Physics and Astronomy | 2 | 5% |
| Environmental Science | 1 | 2% |
| Other | 4 | 10% |
| Unknown | 12 | 29% |
Attention Score in Context
This research output has an Altmetric Attention Score of 9. 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 29 June 2021.
All research outputs
#4,331,161
of 25,457,858 outputs
Outputs from Perspectives in Drug Discovery and Design
#175
of 949 outputs
Outputs of similar age
#73,538
of 380,243 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#3
of 25 outputs
Altmetric has tracked 25,457,858 research outputs across all sources so far. Compared to these this one has done well and is in the 82nd 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 78% 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 380,243 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 80% of its contemporaries.
We're also able to compare this research output to 25 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 84% of its contemporaries.