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Integrated in Silico Tools for Exploiting the Natural Products’ Bioactivity
- Source :
- Planta Medica. 72:671-678
- Publication Year :
- 2006
- Publisher :
- Georg Thieme Verlag KG, 2006.
-
Abstract
- Whereas computational methods for molecular design are well established in medicinal chemistry research, their application in the field of natural products is still not exhaustively explored. This article gives a short introduction into both the potential for the application of computer-assisted approaches, such as pharmacophore modelling, virtual screening, docking, and neural networking to efficiently access the bioactive metabolites, and the requirements and limitations related to this specific field. The challenge is which selection criteria and/or multiple filtering tools to apply for a target-oriented isolation of potentially bioactive secondary metabolites. Application examples are provided where in silico tools and classical methods used by natural product scientists are used in an effort to maximize their efficacy in drug discovery. Thus, integrated computer-assisted strategies may help to process the huge amount of available structural and biological information in a reasonably short time for a straightforward search of bioactive natural products.
- Subjects :
- Screening test
Computer science
In silico
Pharmaceutical Science
Analytical Chemistry
Structure-Activity Relationship
chemistry.chemical_compound
Drug Discovery
Humans
Technology, Pharmaceutical
Pharmacology
Virtual screening
Plants, Medicinal
Natural product
Plant Extracts
Drug discovery
Organic Chemistry
Combinatorial chemistry
Complementary and alternative medicine
chemistry
Docking (molecular)
Drug Design
Computer-Aided Design
Molecular Medicine
Biochemical engineering
Pharmacophore
Phytotherapy
Subjects
Details
- ISSN :
- 14390221 and 00320943
- Volume :
- 72
- Database :
- OpenAIRE
- Journal :
- Planta Medica
- Accession number :
- edsair.doi.dedup.....c84ab1222eade930b160c93c09a33415