Croatica Chemica Acta, Vol. 78 No. 2, 2005.
Professional paper
Combined in silico and in vitro Approach to Drug Screening
Donatella Verbanac
Dubravko Jelić
Visnja Stepanić
Iva Tatić
Dinko Ziher
Sanja Koštrun
Abstract
The purpose of High Throughput Screening (HTS) in pharmaceutical industry is to identify, as soon as possible, compounds that are good starting points for successful new drug development process. Experts from this area study the chemical structures of so called »hit« compounds that have been found to interact with the target protein, interfere with proliferation of different types of cells or stop bacterial or fungal growth. Hypotheses to design related structures with improved biological properties are than builded. Each idea is then tested by the iterative synthesis and testing of novel compounds in various biological assays, searching for hits with better properties and defining useful and promising »lead« molecules. In parallel, molecular modeling and chemoinformatics experts can increase efficiency and decrease experimental costs by using different database filtering methods. In such a way, hits from HTS may be assessed before committing significant resource for chemical optimization. Joint efforts of these HTS experimental and modeling groups are the best way to speed up the process of finding a
new useful hits and promising leads.
Keywords
clustering; compounds library; drug discovery; in silico; in vitro; screening
Hrčak ID:
3
URI
Publication date:
15.6.2005.
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