Title |
Improving structural similarity based virtual screening using background knowledge
|
---|---|
Published in |
Journal of Cheminformatics, December 2013
|
DOI | 10.1186/1758-2946-5-50 |
Pubmed ID | |
Authors |
Tobias Girschick, Lucia Puchbauer, Stefan Kramer |
Abstract |
Virtual screening in the form of similarity rankings is often applied in the early drug discovery process to rank and prioritize compounds from a database. This similarity ranking can be achieved with structural similarity measures. However, their general nature can lead to insufficient performance in some application cases. In this paper, we provide a link between ranking-based virtual screening and fragment-based data mining methods. The inclusion of binding-relevant background knowledge into a structural similarity measure improves the quality of the similarity rankings. This background knowledge in the form of binding relevant substructures can either be derived by hand selection or by automated fragment-based data mining methods. |
X Demographics
Geographical breakdown
Country | Count | As % |
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Germany | 1 | 100% |
Demographic breakdown
Type | Count | As % |
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Scientists | 1 | 100% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
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Brazil | 1 | 3% |
Unknown | 32 | 97% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 8 | 24% |
Student > Bachelor | 6 | 18% |
Researcher | 4 | 12% |
Professor > Associate Professor | 4 | 12% |
Student > Doctoral Student | 3 | 9% |
Other | 6 | 18% |
Unknown | 2 | 6% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 7 | 21% |
Computer Science | 7 | 21% |
Agricultural and Biological Sciences | 5 | 15% |
Biochemistry, Genetics and Molecular Biology | 4 | 12% |
Pharmacology, Toxicology and Pharmaceutical Science | 3 | 9% |
Other | 6 | 18% |
Unknown | 1 | 3% |