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

* paul-hongxing.xie@astrazeneca.com