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3DIS : An expert system for in silico drug design and discovery (CROSBI ID 575719)

Prilog sa skupa u zborniku | izvorni znanstveni rad | međunarodna recenzija

Starčević, Antonio ; Diminić, Janko ; Zucko, Jurica ; Long, Paul F. ; Cullum, John ; Hranueli, Daslav 3DIS : An expert system for in silico drug design and discovery // Proceedings of the 7th International Congress of Food Technologists, Biotechnologists and Nutritionists / Medić, Helga (ur.). Zagreb: Hrvatsko društvo prehrambenih tehnologa, biotehnologa i nutricionista, 2011. str. 10-15

Podaci o odgovornosti

Starčević, Antonio ; Diminić, Janko ; Zucko, Jurica ; Long, Paul F. ; Cullum, John ; Hranueli, Daslav

engleski

3DIS : An expert system for in silico drug design and discovery

Bacterial natural products are important sources of chemical diversity for commercial exploitation by the pharmaceutical industry. In the past few years there has been a lot of interest in generating new compounds as potential drug candidates by manipulating the programming of biosynthetic gene-clusters in vitro. In order to assist this process a novel expert system for in silico drug design and discovery was developed (3DIS). Te expert system has server-client architecture, with analysis being carried out on the server and a Java user interface for the client which can be a PC, Mac or Linux. 3DIS consist of two program packages: for semi-automatic DNA sequence analysis (ClustScan) and for the generation of novel gene-clusters by virtual homeologous recombination (CompGen). ClustScan and CompGen were used to generate two specialised databases. CSDB is a ClustScan database of well characterised polyketide and nonribosomal peptide natural products. Te database contains 170 uniformly annotated natural product gene-clusters. In contrast, r-CSDB is a virtual compound database for molecular modelling studies produced by the CompGen program package and contains more than 11, 796 novel compounds. In silico studies are only useful if it is possible to generate strains producing them. Continuing progress in synthetic biology will improve methods to achieve that. A major issue for the pharmaceutical industry is maintaining a continuous supply of promising new leads for drug development. We propose that recombinatorial biosynthesis ofers a new and exciting strategy whereby large and chemically diverse libraries of polyketides can frst be screened in silico and then gener-ated in the laboratory for further new lead development. Given that many polyketides are used clinically as antimicrobials, the 3DIS comes at an important time when with ever increasing numbers of pathogens are becoming resistant to our current antibiotic armamentarium.

natural products; gene-clusters; annotation; recombinatorial biosynthesis; databases

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Podaci o prilogu

10-15.

2011.

objavljeno

Podaci o matičnoj publikaciji

Proceedings of the 7th International Congress of Food Technologists, Biotechnologists and Nutritionists

Medić, Helga

Zagreb: Hrvatsko društvo prehrambenih tehnologa, biotehnologa i nutricionista

978-953-99725-4-5

Podaci o skupu

International Congress of Food Technologists, Biotechnologists and Nutritionists (7 ; 2011)

predavanje

20.09.2011-23.09.2011

Opatija, Hrvatska

Povezanost rada

Biotehnologija