Celltech's Registration System
An Enterprise Knowledgebase Built on DayCart®

A chemical registration system is a critical piece of the information infrastructure of any pharmaceutical or biotech company. This system is the central repository of vital information related to each and every compound known to the corporation; it tracks a significant investment in synthesizing compounds and provides the company's scientists with access to the corporate knowledge of known compounds. The value of a company is founded on the intellectual property it generates on the synthesis and evaluation of its proprietary molecules. Consequently the registration system must be accurate and the primary source of data for use across the enterprise. If a company plans to grow or be prepared for acquisitions or mergers, it needs a registration system that is flexible and scalable.

Celltech, one of the largest of the European biotechs, recently completed one of the most advanced chemical registration systems in use today. Celltech has established a reputation around its commitment to Research and Development and innovation, with a respectable number of drug development candidates underscoring this strategy with promise for continuing success. This substantial investment in Research and Development is sustained by revenues from its profitable and cash-generative pharmaceutical business.

Celltech chose to build their chemical registration system using the development tools of Daylight Chemical Information Systems, Inc., including DayCart®, Daylight's chemistry cartridge for Oracle. Daylight provides Celltech's system with the ability to represent chemistry accurately and an open architecture designed for flexibility. Celltech also chose to outsource the customized development of the system to Modgraph Ltd, a partner of Daylight's with expertise in compound registration systems.


Building a chemical registration system for one of Europe's leading biotechs was a serious venture. Celltech needed a registration system that was, at every level, sensitive to its scientific strategy and business goals. Scientists within Celltech are dedicated to finding therapeutic treatments for autoimmune and inflammatory diseases and cancer. To accomplish this the company adopts a dual approach of targeting these diseases with both novel biological and novel chemical entities. The company has substantial medicinal chemistry capabilities that support the small molecule entity portfolio. With 500 research staff spread across three UK and one US research sites and 1500 other employees spread across three continents, Celltech's registration system needs to serve a large and geographically dispersed enterprise.

Within a chemical registration system, each unique compound is assigned an identifying number, or registration number. But first, the rules of the system need to be established. For this to be done, certain questions must be answered about what defines structural novelty. Decisions need to be made about chemistry issues such as the handling of stereochemistry. Other decisions need to be made about how batches and lots are managed and how relationships between compounds are shown. Ideally, the system also needs to be able to handle mixtures, salts, and solvates. Levels of access must be assigned and validation procedures and security must be maintained. The answers to all of these problems define the "business rules" that are built into the system. In the process of building a registration system, a company defines their own specific set of business rules governing the management of their universe of chemical knowledge.


Modgraph began the work of building Celltech's registration system by working with the company's scientists to establish the business rules that would govern the system. Celltech began with a clear idea about the rules they wanted to follow, but Modgraph - with the experience of building registration systems at the big-pharma level - was able to ask further questions to identify and express rules that will be in place as Celltech continues to grow. Modgraph was also able to define functionalities of the system that Celltech found valuable to their plan. As a result, the definition of the system was extraordinarily rigorous.

With the project specs adopted by Celltech, the job demanded the high performance, open architecture and chemical capabilities of the cheminformatics tools provided by Daylight. Using the Daylight toolkits - programming libraries providing object-oriented interfaces to specific sets of algorithms - Modgraph was able to build a registration system with the ability to express chemical concepts and structures accurately. Certain business rules that the system demanded, such as the subtleties of providing absolute and relative stereochemistry in the same molecule, could only be achieved using Daylight technology.

Daylight was also chosen as a means of fulfilling Celltech's requirement to be independent of proprietary technology. Daylight is the only cheminformatics company with powerful tools for an open architecture. Having provided these tools to the life science industries since 1987, Daylight demonstrates an established and proven route to break away from the dependency and limitations imposed by providers of proprietary solutions.

Celltech's system includes DayCart®, Daylight's chemistry cartridge for Oracle. DayCart® enables the full registration system - including the full range of chemical information - to remain in Oracle, providing a host of advantages to Celltech. The database processes are a function of the Oracle system within which DayCart® handles the chemistry. Thus the intellectual property is stored in a globally accessible form and DBAs can work on the system with standard programming tools. With other valuable corporate data, such as biological information, in the same database environment, accurate links can be established from the registration system.

The combination of Daylight and Oracle provide a system with unlimited scalability. This is critical to a company like Celltech, which plans for their registration system to continuously grow well into the hundreds of thousands of records. DayCart® has maintained high performance on databases of over 20 million structures and Oracle is a database system designed for large-scale growth. Celltech has created a registration system that will survive its greatest possible success in growing the company.

Celltech's registration system is also accessible directly from the desktop. Modgraph built interfaces for Celltech that allow chemists to register compounds at a highly sophisticated level and manipulate structures according to the business rules from their desktop. This level of access is unique to the technology created by the Modgraph-Daylight combination.

Another key advantage of using Daylight to build the system is SMILESTM, Daylight's language for handling structures. SMILESTM is widely adopted as a standard language throughout the industry and thus provides an easy means of transferring data to third party applications. With SMILESTM and an open architecture, Daylight enables the Celltech registration system to integrate easily with other scientific software. In addition, it is SMILESTM that enables the high performance capabilities of DayCart® and makes lightening fast searches on large databases possible.

As a result of working with Daylight and Modgraph, Celltech now has a powerful registration system in an Oracle environment with business rules established for continuous growth. High performance, scalability, and an open architecture that allows scientific software from other vendors to tie in easily are highlights of the system. And a single copy of the data is accessible from Celltech desktops on three continents. Mission accomplished.


Choosing the Daylight route has left many options and opportunities open to Celltech. Registration systems have traditionally been conceived as sacrosanct vaults guarded by an elite tier of computational chemists. When brought to the desktop, DayCart® and an open architecture allow registration systems to play a central role in the corporation. Now the registration system is a knowledge base from which the entire company can tie in specific applications, utilizing the corporate knowledge across a wide range. In this powerful environment, the data can be accessed directly from the registration system and brought into other applications for manipulation. The tables, all in Oracle, are directly accessible. The power of the Daylight toolkits - the highest performance tools available in cheminformatics - is now employed across the enterprise, allowing Celltech to continue to build an enterprise system with the chemical subtleties already in place.

About Daylight Chemical Information Systems, Inc.
Continuously providing the highest performance chemical information processing systems since 1987, Daylight is widely regarded as the leading chemical informatics innovator in the life science industries. Using Daylight tools, researchers and information architects can assemble the ideal chemical information system for any project, regardless of the scale or functionality. Working closely with scientists throughout the life science industries to tackle emerging informatics problems, Daylight facilitates the development of this branch of science while serving the needs of its customers. Daylight CIS, Inc. is a privately held company with corporate offices in Mission Viejo, CA, and research offices in Santa Fe, NM and Cambridge, England. For more information, please visit the Daylight Web site at www.daylight.com.

About Modgraph
Modgraph Consultants ltd provides customized software development to the pharmaceutical industry. With extensive experience in chemical information and the subtleties of chemical structure representation, Modgraph builds registration and enumeration systems, integrates systems from multiple vendors, and supplies database querying tools designed for drug discovery and chemical information management. For more information, please visit the Modgraph Web site at www.modgraph.co.uk.

About Celltech Group
Celltech Group plc (LSE: CCH; NYSE: CLL) is one of Europe's largest biotechnology companies, with an extensive late stage development pipeline and a profitable, cash-generative pharmaceutical business. Celltech also possesses drug discovery capabilities of exceptional strength, including a leading position in antibody engineering. More details can be found at www.celltechgroup.com.

About Oracle
Oracle is the world's largest enterprise software company. For more information about Oracle, visit their Web site at http://www.oracle.com.

Peter Nielsen
Daylight CIS, Inc.
(802) 223-9831