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CLASS: A High-Throughput Cheminformatics Tool for Efficient Chemical Library Profiling

CLASS is an innovative cheminformatics tool developed by AstraZeneca to enhance targeted library design and synthesis. With a web-based interface, it allows chemists to submit chemical libraries for profiling, minimizing overlaps and ensuring adherence to standard criteria. This tool facilitates the checking of library novelty against AstraZeneca’s collection and external databases, identifies similar high-throughput screening hits, and explores virtual libraries. Built on industry-standard technologies, CLASS offers high performance and scalability with robust search and export capabilities.

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CLASS: A High-Throughput Cheminformatics Tool for Efficient Chemical Library Profiling

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  1. User Interface Tier Web Clients Middle Tier (J2EE) Database Services Computational Services Databases (Oracle) Computational Tools(Linux Cluster) Work Flow Library Submission Visualization Export Structure Filtering and Standardization Search Compound Structure Classification AZ collection Registered libraries External libraries Virtual Libraries Profiling of Exact and Similar Compounds User Registration CLASS – A High-Throughput Cheminformatic Tool for Chemical Library Profiling Paul Xie*, Sorel Muresan and Jin Li, Chemical Computing, AstraZeneca Mölndal, Sweden * paul-hongxing.xie@astrazeneca.com Introduction A library is submitted and processed interactively in a personalized environment CLASS is a chemoinformatic tool supported by database technologies, developed at AstraZeneca to assist targeted library design and synthesis. This tool has a web-based interface allowing chemists from different location to submit their chemical libraries for profiling against other libraries deposited in the system in order to: • minimise potential overlaps between different libraries planned for synthesis or purchasing • adhere to some standard criteria required for all compounds in our compound collection • provide an easy and efficient way to check the novelty of the proposed libraries against the AZ compound collection, compounds from external suppliers and other relevant compound databases • find HTS hits similar to proposed libraries • provide an environment for exploring virtual libraries Administration options allow building up library profile and monitor libraries and databases Overall Architecture Search function supporting flexible query building, personalized query storage and export to different formats Visualization interface allows users to easily browse through: • Structure category • Clusters • Exact Match • Neighbours • Active HTS hits CLASS is built on the industry-standard technologies (J2EE, Oracle, XML) for a multi-tier application. It has a dedicated database server, application server and uses Linux Cluster as back-end computing server which provides high performance and scalability. Flexible search and Export capabilities

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