Title |
QSAR: dead or alive?
|
---|---|
Published in |
Perspectives in Drug Discovery and Design, January 2008
|
DOI | 10.1007/s10822-007-9162-7 |
Pubmed ID | |
Authors |
Arthur M. Doweyko |
Abstract |
This perspective concerns the methods employed within the current drug discovery community to develop predictive quantitative structure-activity relationships (QSAR). Specifically, a number of cautions are provided which may circumvent misuse and misunderstanding of the technique. Ignorance of such caveats has led to a discouraging tendency of the methods to result in poorly predictive models. Among these pitfalls are the fondness with which we associate correlation with causation, the mesmerizing influence of large numbers of molecular descriptors, the incessant misuse of the leave-one-out paradigm, and finally, the QSAR enigma wherein model predictivity is not a necessary component of a model's usefulness. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 2 | 40% |
Korea, Republic of | 1 | 20% |
Germany | 1 | 20% |
Unknown | 1 | 20% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Members of the public | 4 | 80% |
Scientists | 1 | 20% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Brazil | 4 | 4% |
United States | 2 | 2% |
Germany | 1 | <1% |
Chile | 1 | <1% |
Bulgaria | 1 | <1% |
Portugal | 1 | <1% |
Sweden | 1 | <1% |
Colombia | 1 | <1% |
India | 1 | <1% |
Other | 1 | <1% |
Unknown | 97 | 87% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 30 | 27% |
Student > Ph. D. Student | 27 | 24% |
Student > Master | 12 | 11% |
Professor > Associate Professor | 9 | 8% |
Student > Postgraduate | 7 | 6% |
Other | 21 | 19% |
Unknown | 5 | 5% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 53 | 48% |
Agricultural and Biological Sciences | 14 | 13% |
Computer Science | 6 | 5% |
Medicine and Dentistry | 6 | 5% |
Engineering | 5 | 5% |
Other | 15 | 14% |
Unknown | 12 | 11% |