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 ( ): 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

3 modules: Literature – all general data Interaction – extracted structural data Prediction – in silico prediction methods

Cyclodextrin database

Literature module

Cyclodextrin database Interaction module

Cyclodextrin database Prediction module

Prediction module: Parameters influencing cyclodextrin complexation have been explored – in silico prediction with high prediction rate Why Chemaxon? 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 Molecular modelling – plenty of file formats (Babel) Protonation at a given pH? Smiles to 3D conversion? Chemaxon Calculator Plugins