Title |
Natural product-likeness score revisited: an open-source, open-data implementation
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Published in |
BMC Bioinformatics, May 2012
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DOI | 10.1186/1471-2105-13-106 |
Pubmed ID | |
Authors |
Kalai Vanii Jayaseelan, Pablo Moreno, Andreas Truszkowski, Peter Ertl, Christoph Steinbeck |
Abstract |
Natural product-likeness of a molecule, i.e. similarity of this molecule to the structure space covered by natural products, is a useful criterion in screening compound libraries and in designing new lead compounds. A closed source implementation of a natural product-likeness score, that finds its application in virtual screening, library design and compound selection, has been previously reported by one of us. In this note, we report an open-source and open-data re-implementation of this scoring system, illustrate its efficiency in ranking small molecules for natural product likeness and discuss its potential applications. |
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Portugal | 1 | <1% |
Colombia | 1 | <1% |
South Africa | 1 | <1% |
United Kingdom | 1 | <1% |
China | 1 | <1% |
United States | 1 | <1% |
Unknown | 107 | 93% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Ph. D. Student | 25 | 22% |
Researcher | 19 | 17% |
Student > Master | 15 | 13% |
Student > Postgraduate | 8 | 7% |
Other | 8 | 7% |
Other | 16 | 14% |
Unknown | 24 | 21% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 26 | 23% |
Agricultural and Biological Sciences | 20 | 17% |
Computer Science | 15 | 13% |
Pharmacology, Toxicology and Pharmaceutical Science | 8 | 7% |
Biochemistry, Genetics and Molecular Biology | 7 | 6% |
Other | 12 | 10% |
Unknown | 27 | 23% |