Title |
BoBER: web interface to the base of bioisosterically exchangeable replacements
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Published in |
Journal of Cheminformatics, December 2017
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DOI | 10.1186/s13321-017-0251-x |
Pubmed ID | |
Authors |
Samo Lešnik, Blaž Škrlj, Nika Eržen, Urban Bren, Stanislav Gobec, Janez Konc, Dušanka Janežič |
Abstract |
We describe a novel freely available web server Base of Bioisosterically Exchangeable Replacements (BoBER), which implements an interface to a database of bioisosteric and scaffold hopping replacements. Bioisosterism and scaffold hopping are key concepts in drug design and optimization, and can be defined as replacements of biologically active compound's fragments with other fragments to improve activity, reduce toxicity, change bioavailability or to diversify the scaffold space. Our web server enables fast and user-friendly searches for bioisosteric and scaffold replacements which were obtained by mining the whole Protein Data Bank. The working of the web server is presented on an existing MurF inhibitor as example. BoBER web server enables medicinal chemists to quickly search for and get new and unique ideas about possible bioisosteric or scaffold hopping replacements that could be used to improve hit or lead drug-like compounds. |
X Demographics
Geographical breakdown
Country | Count | As % |
---|---|---|
United Kingdom | 1 | 17% |
Unknown | 5 | 83% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Members of the public | 4 | 67% |
Scientists | 1 | 17% |
Science communicators (journalists, bloggers, editors) | 1 | 17% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 35 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 7 | 20% |
Professor > Associate Professor | 4 | 11% |
Student > Doctoral Student | 4 | 11% |
Student > Master | 4 | 11% |
Student > Ph. D. Student | 3 | 9% |
Other | 6 | 17% |
Unknown | 7 | 20% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 11 | 31% |
Biochemistry, Genetics and Molecular Biology | 3 | 9% |
Pharmacology, Toxicology and Pharmaceutical Science | 3 | 9% |
Computer Science | 3 | 9% |
Agricultural and Biological Sciences | 2 | 6% |
Other | 4 | 11% |
Unknown | 9 | 26% |