Title |
Towards interoperable and reproducible QSAR analyses: Exchange of datasets
|
---|---|
Published in |
Journal of Cheminformatics, June 2010
|
DOI | 10.1186/1758-2946-2-5 |
Pubmed ID | |
Authors |
Ola Spjuth, Egon L Willighagen, Rajarshi Guha, Martin Eklund, Jarl ES Wikberg |
Abstract |
QSAR is a widely used method to relate chemical structures to responses or properties based on experimental observations. Much effort has been made to evaluate and validate the statistical modeling in QSAR, but these analyses treat the dataset as fixed. An overlooked but highly important issue is the validation of the setup of the dataset, which comprises addition of chemical structures as well as selection of descriptors and software implementations prior to calculations. This process is hampered by the lack of standards and exchange formats in the field, making it virtually impossible to reproduce and validate analyses and drastically constrain collaborations and re-use of data. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Sweden | 3 | 5% |
United States | 3 | 5% |
United Kingdom | 2 | 3% |
Netherlands | 1 | 2% |
Bulgaria | 1 | 2% |
India | 1 | 2% |
Cyprus | 1 | 2% |
Iran, Islamic Republic of | 1 | 2% |
Germany | 1 | 2% |
Other | 0 | 0% |
Unknown | 50 | 78% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 15 | 23% |
Researcher | 14 | 22% |
Professor > Associate Professor | 7 | 11% |
Student > Master | 6 | 9% |
Student > Bachelor | 5 | 8% |
Other | 11 | 17% |
Unknown | 6 | 9% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 15 | 23% |
Agricultural and Biological Sciences | 12 | 19% |
Computer Science | 9 | 14% |
Pharmacology, Toxicology and Pharmaceutical Science | 7 | 11% |
Engineering | 4 | 6% |
Other | 9 | 14% |
Unknown | 8 | 13% |