March 1, 2007 (Vol. 27, No. 5)

Time Spent Finding and Formatting Data Is Time Not Spent on Science

In pharmaceutical research today, the need to rapidly determine the meaning of experimental results is more important than ever. Faster and better decisions are needed to hasten development times, expedite termination decisions, and increase late-stage success rates. Addressing this challenge requires an organizational capability to extract more than simple, localized, and discipline-specific operational knowledge from experimental data. Diverse information must be integrated and analyzed for both tactical and strategic purposes.

This requirement is not unique to the pharmaceutical industry; many businesses today are employing the concepts of business intelligence to help their organizations make the right decisions for growth, efficiency, and customer satisfaction. Likewise, pharmaceutical discovery organizations must make use of all the data available to them to build a foundation for Discovery Intelligence.

Discovery Informatics: Processes in Need of Repair

To work effectively, multidisciplinary project teams pull data together from numerous experiments and databases. The reality is that too often there are obstacles between these project teams and the data they need. Data generated by individuals or groups may be stored in a local “silo” accessible only through the intervention of a busy IT specialist. And even if individual researchers can find the data they need, it is probably not in the format they require.

The result is wasted research time, the absence of a context for critical decision-making, and overall slower response to significant scientific results.

Tripos ( developed a decision support platform for drug discovery, called the Integrated Discovery Environment (IDE). A well-designed Integrated Discovery Environment requires a flexible, open, standards-based architecture that can be thoroughly integrated with current research informatics systems and adapted readily to future needs. Overall, such a technology should also lower the cost of discovery by reducing duplication of efforts, reduce time lost due to data access barriers, catalyze information exchange between functional groups, and enable faster, better-informed research decisions.

A good Integrated Discovery Environment catalyzes strategic decision-making by bringing the following benefits to the organization:

• Broad access to data of all disciplines, in all company locales and from heterogeneous sources (internal data silos, in-house databases, public databases, home-grown information technologies, discipline-specific commercial technologies).

• Access to legacy data systems obtained through mergers and acquisitions.

• Simple integration of data with decision-support, analysis, and knowledge management tools.

• Seamless interaction between scientists and the informatics system that supports them, empowering scientists to ask questions and see correlations they otherwise wouldn’t have.

• Self-service access to scientific data, freeing IT staff for more strategic activities.

Tripos’ Benchware® Discovery 360º (D360º) is a commercially available Integrated Discovery Environment. D360º provides scientists and research managers with a single point of entry from which they can access, analyze, and share data from disparate enterprise repositories of structural, biological, and chemical data. These capabilities enable life science organizations to gain better insight into their drug discovery projects, improve scientific collaboration, and allow discovery teams to fully realize the value in the data they are generating.

The D360º solution includes:

• D360º Client Application: Using an integrated discovery environment as the primary end-user tool means that researchers always know where to obtain their data, become rapidly proficient with the application, and eliminate the need for manual data manipulation. An intuitive user interface enables users to rapidly generate the data views they require, then save and reuse the workflows employed to create those views.

• FormsBuilder: This drag-and-drop user interface allows users to dynamically build querying forms, allowing corporate standards to be followed for querying and reporting. Self-serve access to forms allows scientists to focus on science and allows IT personnel to focus on more strategic tasks. In addition, the FormsBuilder application is integrated with the spreadsheet in the D360º client application, and form templates can be created, saved, and shared in D360º workspaces.

• D360º Server: A standards-based (Apache Tomcat, JBoss, Apache Axis) application server provides workspace, job, and session management, and communication with the Tripos Integration Engine. Servers developed on standard technologies lead to lower user support needs, reduced maintenance costs, and reduced overhead in learning multiple applications.

• D360º Workspaces: Pharmaceutical research decision making is frequently a team exercise involving different disciplines. The ability to publish and share data views in a consistent manner is a key component of any Integrated Discovery Environment. Sharing the knowledge gleaned from data analysis among members of the project team is vital to accelerating the progress of compounds. Allowing managers to view consistent datasets across different projects is equally important for deciding which projects to assign valuable resources to.

Integration Engine

The key enabler of a solid Integrated Discovery Environment is an integrated data repository, generated through the construction of a physical data warehouse or by the federation of multiple databases through a middleware Enterprise Information Integration (EII) system. D360º utilizes Composite Software’s Information Server (CIS). Tripos developed functionality on top of CIS to correctly handle specialized discovery data types such as, chemical structures and multi-dosage in vivo assay data.

If Discovery Intelligence is about making smarter research decisions, then somewhere at its core needs to reside components for modeling or predicting the outcome of experiments based on past results or synthetic algorithms. Despite advances in computer-aided drug discovery (CADD), the CADD teams still struggle to provide results in the timeframes and formats needed by the project teams. Benchware Discovery 360º gives modelers a platform for sharing their models and placing well-characterized models into the hands of the project teams for fast evaluation of new ideas.

Discovery Intelligence is already being deployed in embryonic form at pharmaceutical firms. Often the intelligence needed to make decisions is locked within multiple dimensions. The Integrated Discovery Environment enables scientists to quickly make sense of the ever-increasing amount of data available to them. These solutions will have a positive effect as organizations work to unlock the secrets of their discovery data to bring effective, safe drugs to market faster.

Kathleen Mensler is vp of marketing and corporate development discovery informatics at Tripos. Web: Phone: (314) 647-1099. E-mail: [email protected].

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