Abstract Details

Poster 23: Working Life Science Data on the Web: A New Approach Driven by Users and Processes

András Strácz1, Iván Solt1, Gábor Guta1, Anna Tomin1
1ChemAxon Ltd. Building Hx, GraphiSoft Park Záhony utca 7., 1031 Budapest, Hungary; atomin@chemaxon.com
This presentation introduces a new web-based chemical data management system being developed by ChemAxon, which focuses on intuitive use, advanced visualization techniques and brings together research data from diverse sources. In silico techniques are crucial for rapid development of early phase drug-discovery and despite constant software development supporting drug design, there is significant inertia toward powerful, intuitive, ’run everywhere’ collaboration systems which can speak to the process of discovery and accelerate target selection and lead identification. Using our established discovery and platform cheminformatics toolkits as ’engines’ we have created a web-based and desktop application, which gathers and connects key research processes into a series of consistent user interfaces (GUI). Currently the GUI provides static, but effective data mining, chemical structure design, data visualization, structure-based property prediction, virtual synthesis of chemical compounds, ligand-based virtual screening and Markush enumeration interfaces.
The technology uses a Web Services architecture to let developers extend the functionality beyond the GUI and also allows for flexibility in how such systems can be hosted, accessed and maintained. There is flexibility in deployment with choices of thin client web application and/or desktop application and as a local server. Strong user controls and granular permissions at the database level also mean that the system is particularly relevant for collaborative research. This system allows the opportunity to move from full-featured computers to „light-weight” machines and can support use in all devices including touch screens, such as tablets.
In the years to come this flexible, user and developer friendly cheminformatics tool is believed to play an immense importance in drug discovery processes.

ChemAxon technologies integrated:
JChem Base provides core structure, reaction and query storage and search. Standardizer is a canonicalization tool to apply chemical business rules, while Structure Checker is a file structure checking utility which uses ’fixers’ to correct ’broken’ chemical structures. MolConverter converts between various commonly used chemical file formats. Calculator Plugins are a wide range of Structure based prediction tools for common life science related properties, such as logP, pKa, lowest energy conformer, NMR spectra and so forth. JChem Screen Suit is for chemical (2D) and shape (3D) similarity searches of large molecular libraries using ChemAxon chemical fingerprint, pharmacophore fingerprint and ECFP/FCFP as well as several dissimilarity metrics. JKlustor Suite performs similarity and structure-based clustering of compound libraries. Using this technology researchers can analyse focused libraries to create divers sets of molecules. Considering 3D shape alignment based similarity in clustering may also bring new and novel aspects besides the information provided by traditional 2D clustering methods. Reactor is the virtual reaction engine, producing synthetically feasible products from single or multistep reaction enumeration. Markush technology allows scientists to browse, search, enumerate and analyse Markush libraries as well as import and search in patent Markush structure space. Web services also covers ChemAxon’s Naming technology that includes document to structure functionality.
Modules integrated into the new web architecture will cover the full ChemAxon platform in the close future.

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