- Title
- Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library
- Creator
- Sigauke, Lester T, Taştan Bishop, Özlem, Lobb, Kevin A
- Subject
- To be catalogued
- Date
- 2021
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/451120
- Identifier
- vital:75020
- Identifier
- xlink:href="https://doi.org/10.1142/S2737416521500101"
- Description
- The large chemical space universe can be traversed by screening libraries of compounds that possess novel medicinally relevant chemistries, properties and complexity criteria. These libraries can be populated with the use of exhaustive, de novo approaches or inspired, combinatorial approaches. By assuming that natural products within screening libraries may be classified as a source of feedstock for populating virtual libraries, they can act as scaffolds upon which exhaustive approaches may be used in exploring chemical space. In order to achieve this, we have built DerivatizeME as a tool that enumerates derivatives of query compounds in order to evaluate their relevance for further assessment and development. This technique was applied to natural products present in the South African natural compound database (SANCDB). By expanding the chemical space of SANCDB compounds through the generation of SANCDB derivatives, we were able to graduate some natural products that were in undesirable regions of medicinally relevant chemical space, to acceptable regions of this chemical space. These modified scaffolds are available for further development, testing and evaluation in a manner similar to natural product driven focused libraries. The natural product parent is used, through its derivatives, instead of being discarded from screening protocols. This approach has the potential to enhance the efficiency of the natural product library in providing successful hits, amplifying the potential that they possess to access both novel bioactives and privileged scaffolds which may have otherwise been overlooked.
- Format
- computer, online resource, application/pdf, 1 online resource (17 pages), pdf
- Publisher
- World Scientific
- Language
- English
- Relation
- Journal of Computational Biophysics and Chemistry, Sigauke, L.T., Taştan Bishop, Ö. and Lobb, K.A., 2021. Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library. Journal of Computational Biophysics and Chemistry, 20(03), pp.233-250, Journal of Computational Biophysics and Chemistry volume 20 number 03 p. 233 2021 2737-4173
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the World Scientific Copyright and Permissions Statement (https://0-www.worldscientific.com.wam.seals.ac.za/page/permissions)
- Rights
- Closed Access
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- Visitors: 65
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Collections
Tastan Bishop, Ozlem (Prof)
RU Research Unit in Bioinformatics (RUBi)
Lobb, Kevin Allan (Assoc Prof)
RU Department of Chemistry
RU Department of Biochemistry, Microbiology and Bioinformatics
SDG 03. Good Health and Well-Being
| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details Download | SOURCE1 | Introducing DerivatizeME and its Application in the Augmentation of a Natural Product Library.pdf | 690 KB | Adobe Acrobat PDF | View Details Download |