Title |
Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity
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Published in |
BMC Bioinformatics, August 2009
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DOI | 10.1186/1471-2105-10-245 |
Pubmed ID | |
Authors |
Flavien Quintus, Olivier Sperandio, Julien Grynberg, Michel Petitjean, Pierre Tuffery |
Abstract |
Virtual screening methods are now well established as effective to identify hit and lead candidates and are fully integrated in most drug discovery programs. Ligand-based approaches make use of physico-chemical, structural and energetics properties of known active compounds to search large chemical libraries for related and novel chemotypes. While 2D-similarity search tools are known to be fast and efficient, the use of 3D-similarity search methods can be very valuable to many research projects as integration of "3D knowledge" can facilitate the identification of not only related molecules but also of chemicals possessing distant scaffolds as compared to the query and therefore be more inclined to scaffolds hopping. To date, very few methods performing this task are easily available to the scientific community. |
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Geographical breakdown
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India | 2 | 4% |
Netherlands | 1 | 2% |
United Kingdom | 1 | 2% |
Unknown | 44 | 92% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 18 | 38% |
Student > Ph. D. Student | 12 | 25% |
Student > Bachelor | 5 | 10% |
Other | 5 | 10% |
Student > Master | 2 | 4% |
Other | 4 | 8% |
Unknown | 2 | 4% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 16 | 33% |
Agricultural and Biological Sciences | 13 | 27% |
Biochemistry, Genetics and Molecular Biology | 7 | 15% |
Pharmacology, Toxicology and Pharmaceutical Science | 2 | 4% |
Computer Science | 2 | 4% |
Other | 5 | 10% |
Unknown | 3 | 6% |