Title |
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
|
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Published in |
Journal of Cheminformatics, April 2009
|
DOI | 10.1186/1758-2946-1-4 |
Pubmed ID | |
Authors |
William WL Wong, Forbes J Burkowski |
Abstract |
The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property. Surprisingly, there are very few papers providing solutions to this problem. It is a difficult problem because the molecular descriptors involved with the inverse-QSAR algorithm must adequately address the forward QSAR problem for a given biological activity if the subsequent recovery phase is to be meaningful. In addition, one should be able to construct a feasible molecule from such a descriptor. The difficulty of recovering the molecule from its descriptor is the major limitation of most inverse-QSAR methods. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
United States | 1 | 33% |
Unknown | 2 | 67% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Science communicators (journalists, bloggers, editors) | 1 | 33% |
Scientists | 1 | 33% |
Members of the public | 1 | 33% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
United Kingdom | 1 | 2% |
United States | 1 | 2% |
Unknown | 58 | 97% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 15 | 25% |
Student > Ph. D. Student | 14 | 23% |
Student > Master | 10 | 17% |
Student > Bachelor | 6 | 10% |
Professor > Associate Professor | 4 | 7% |
Other | 7 | 12% |
Unknown | 4 | 7% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 16 | 27% |
Computer Science | 11 | 18% |
Biochemistry, Genetics and Molecular Biology | 5 | 8% |
Agricultural and Biological Sciences | 5 | 8% |
Engineering | 5 | 8% |
Other | 10 | 17% |
Unknown | 8 | 13% |