| Title |
A confidence predictor for logD using conformal regression and a support-vector machine
|
|---|---|
| Published in |
Journal of Cheminformatics, April 2018
|
| DOI | 10.1186/s13321-018-0271-1 |
| Pubmed ID | |
| Authors |
Maris Lapins, Staffan Arvidsson, Samuel Lampa, Arvid Berg, Wesley Schaal, Jonathan Alvarsson, Ola Spjuth |
| Abstract |
Lipophilicity is a major determinant of ADMET properties and overall suitability of drug candidates. We have developed large-scale models to predict water-octanol distribution coefficient (logD) for chemical compounds, aiding drug discovery projects. Using ACD/logD data for 1.6 million compounds from the ChEMBL database, models are created and evaluated by a support-vector machine with a linear kernel using conformal prediction methodology, outputting prediction intervals at a specified confidence level. The resulting model shows a predictive ability of [Formula: see text] and with the best performing nonconformity measure having median prediction interval of [Formula: see text] log units at 80% confidence and [Formula: see text] log units at 90% confidence. The model is available as an online service via an OpenAPI interface, a web page with a molecular editor, and we also publish predictive values at 90% confidence level for 91 M PubChem structures in RDF format for download and as an URI resolver service. |
X Demographics
The data shown below were collected from the profiles of 16 X users who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Sweden | 2 | 13% |
| United States | 2 | 13% |
| United Kingdom | 2 | 13% |
| Germany | 1 | 6% |
| Denmark | 1 | 6% |
| Japan | 1 | 6% |
| Thailand | 1 | 6% |
| Unknown | 6 | 38% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Scientists | 8 | 50% |
| Members of the public | 7 | 44% |
| Science communicators (journalists, bloggers, editors) | 1 | 6% |
Mendeley readers
The data shown below were compiled from readership statistics for 93 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 93 | 100% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Researcher | 21 | 23% |
| Student > Ph. D. Student | 17 | 18% |
| Student > Master | 16 | 17% |
| Student > Bachelor | 4 | 4% |
| Other | 4 | 4% |
| Other | 6 | 6% |
| Unknown | 25 | 27% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 19 | 20% |
| Agricultural and Biological Sciences | 7 | 8% |
| Pharmacology, Toxicology and Pharmaceutical Science | 6 | 6% |
| Biochemistry, Genetics and Molecular Biology | 5 | 5% |
| Chemical Engineering | 4 | 4% |
| Other | 15 | 16% |
| Unknown | 37 | 40% |
Attention Score in Context
This research output has an Altmetric Attention Score of 17. 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 17 April 2018.
All research outputs
#1,965,805
of 24,143,470 outputs
Outputs from Journal of Cheminformatics
#172
of 891 outputs
Outputs of similar age
#42,810
of 332,888 outputs
Outputs of similar age from Journal of Cheminformatics
#6
of 18 outputs
Altmetric has tracked 24,143,470 research outputs across all sources so far. Compared to these this one has done particularly well and is in the 91st percentile: it's in the top 10% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 891 research outputs from this source. They typically receive a lot more attention than average, with a mean Attention Score of 10.7. This one has done well, scoring higher than 80% 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 332,888 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 87% of its contemporaries.
We're also able to compare this research output to 18 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 72% of its contemporaries.