CLASS – A High-Throughput Cheminformatic Tool for Chemical Library Profiling Paul Xie*, Sorel Muresan and Jin Li, Chemical Computing, AstraZeneca Mölndal, Sweden
Introduction
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
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.
Overall Architecture
A library is submitted and processed interactively in a personalized environment
Search function supporting flexible query building, personalized query storage and export to different formats
Administration options allow building up library profile and monitor libraries and databases
Flexible search and Export capabilities
User Interface TierWeb Clients
Middle Tier (J2EE)Database Services Computational Services
Databases(Oracle)
Computational Tools(Linux Cluster)
Visualization interface allows users to easily browse through:
• Structure category
• Clusters
• Exact Match
• Neighbours
• Active HTS hits
AZ collection
Registered libraries
External libraries
Virtual Libraries
Library Submission
Structure Filtering and Standardization
Compound Structure Classification
Profiling of Exact and Similar Compounds
Registration
Export
User
Visualization
Search
Work Flow
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