CyBy2: A modular Rich Client for the chemical and biological Information Management

presentation · 8 years ago
by Stefan Höck (Zurich University of Applied Sciences)
MarvinSketch JChem Base

For successful medicinal chemistry projects, it is mandatory to have access to key correlations between chemical structures and their biological data such as potency, selectivity and pharmacological data to highlight and easily extrude structure activity relationships (SAR). A fully-fledged rich client application for the convenient storage and retrieval of chemical structures alongside the data of their biological activity in an underlying database that facilitates the structure-based data management and visualization of SAR will be presented. Being based on ChemAxon’s JChem and the Netbeans Platform the application is modular and thus easily expandable with additional functionality according to the individual user’s needs. With the functional programming paradigm finding its way more and more into mainstream programming languages, it was interesting from an academic point of view to write CyBy2 in purely functional style in a modern programming language (Scala). Our experiences with this programming paradigm especially when interacting with an object-oriented chemistry toolkit will also be addressed in the talk.

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