Title |
A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space
|
---|---|
Published in |
Journal of Cheminformatics, February 2012
|
DOI | 10.1186/1758-2946-4-4 |
Pubmed ID | |
Authors |
Narender Singh, Hongmao Sun, Sidhartha Chaudhury, Mohamed Diwan M AbdulHameed, Anders Wallqvist, Gregory Tawa |
Abstract |
The current chemical space of known small molecules is estimated to exceed 1060 structures. Though the largest physical compound repositories contain only a few tens of millions of unique compounds, virtual screening of databases of this size is still difficult. In recent years, the application of physicochemical descriptor-based profiling, such as Lipinski's rule-of-five for drug-likeness and Oprea's criteria of lead-likeness, as early stage filters in drug discovery has gained widespread acceptance. In the current study, we outline a kinase-likeness scoring function based on known kinase inhibitors. |
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Germany | 1 | 100% |
Demographic breakdown
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Scientists | 1 | 100% |
Mendeley readers
Geographical breakdown
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Germany | 1 | 1% |
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Demographic breakdown
Readers by professional status | Count | As % |
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Researcher | 17 | 25% |
Student > Ph. D. Student | 11 | 16% |
Student > Bachelor | 8 | 12% |
Student > Master | 8 | 12% |
Professor > Associate Professor | 3 | 4% |
Other | 6 | 9% |
Unknown | 14 | 21% |
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Engineering | 3 | 4% |
Other | 9 | 13% |
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