Download Why Database?

Development of a cyclodextrin
database using Chemaxon tools
Eszter Hazai
Virtua Drug, Budapest, Hungary
Why Cyclodextrins?
Definition: Cyclodextrins (CDs) are cyclic oligosaccharides
obtained by the enzymatic conversion of starch.
α-cyclodextrin: six sugar ring molecule
β-cyclodextrin: seven sugar ring molecule
γ-cyclodextrin: eight sugar ring molecule
Cyclodextrins and drugs (1995-2003):
1800 CD-drug paper
715 patent
About 30 drugs, e.g.
Cetirizine-BCD (Cetirizin)
Diclofenac-BCD (Voltaren ophtha)
Omeprazole-BCD (Omebeta)
Why Database?
Database in general
• Integrate current knowledge on a specific research area
• Aimed at bringing together information from diverse source
• Provide easy and fast way for data mining
Our aim at creating cyclodextrin database
• Relatively few experimental conditions in order to give a quick,
rough overview on cyclodextrin binding– if you need every data,
read the paper
• Data collected- should be used for prediction as well
www.cyclodb.com
3 modules:
Literature – all general data
Interaction – extracted structural data
Prediction – in silico prediction methods
Cyclodextrin database
Literature module
Interaction module
Cyclodextrin database
Interaction module
Interaction module
Interaction module
Prediction module
Cyclodextrin database
Prediction module
Prediction module: Parameters influencing cyclodextrin
complexation have been explored – in silico prediction with
high prediction rate
Why Chemaxon?
Molecular modelling – plenty of file formats (Babel)
Protonation at a given pH? Smiles to 3D conversion?
Chemaxon Calculator Plugins
cxcalc input.mol majorms -H 2.0 -f smiles >
output.smi # 2-es pH a 2.0
molconvert -3:c30[hydrogenize] mol input.smi
-o output.mol
Or:
molconvert -3:c2[hydrogenize] mol input.mol
-o output.mol