Every drug discovery organization seeks to improve the speed and success of its research efforts. But advances in the field—including high throughput screening, in silico modeling, biotherapeutics, and more—present a double-edged sword. While these techniques enable scientists to achieve insights and explore new research areas, they have also led to a tsunami of data that organizations are struggling to efficiently manage. There’s too much to analyze, standardization is lacking, and diverse and disparate data sources make it difficult for researchers to share and integrate research findings. This reality demands that R&D organizations move beyond application and discipline-centric informatics solutions that trap information in silos, create barriers to collaboration, and add unnecessary effort and expense to the discovery process.

Accelrys Pipeline Pilot is an enterprise informatics platform that empowers project stakeholders to more easily and efficiently retrieve, merge, analyze, report, and share research data across their organizations. Built on a services-based, open architecture, the platform supports the plug-and-play integration of multiple sources of information. Additionally, the platform’s drag-and-drop data pipelining functionality enables researchers and scientists to easily create automated project workflows, or "protocols," that streamline complex data management and analysis steps.

Pipeline Pilot was deployed at a leading global pharmaceutical research facility as part of an effort to unify data analysis and collaboration activities throughout the medicinal chemistry design cycle.1 Project teams wanted to decrease the time required to capture, manage, integrate, and analyze data related to both real compounds that had already been synthesized, as well as information connected to design hypotheses associated with virtual compounds. They also sought to improve collaboration and decision-making through automated project workflows and project communication. Pipeline Pilot was part of a suite of integrated services and applications that the organization implemented to support the end-to-end design cycle, from hypotheses creation and compound design, through to synthesis, testing, analysis, and further design.

Pipeline Pilot was used to automate the extraction, transformation, and loading of data from multiple sources into project-specific data marts that can then be leveraged for integrated analysis and decision-making. The types of data are varied and include primary asset data, in vitro ADMET data, precalculated molecular property data, in vivo ADME endpoint data, compound registration info, and in silico model calculations for both real and virtual compounds. The protocols, which are set to run at 15-minute intervals in order to incorporate new data into the decision process in near real-time, may be customized to meet project-specific requirements, such as data transformations unique to a particular research area. Additional protocols are used to facilitate analysis, register new molecules and determine compound uniqueness. Beyond capturing and integrating data sources at the front end the design cycle, the Pipeline Pilot platform also interoperates with third party and legacy systems used by project teams throughout the discovery process, including Microsoft SharePoint, analysis packages such as TIBCO Spotfire, and other internal scientific applications. The benefits include enhanced decision-making, improved collaboration, and increased efficiencies, demonstrating the powerful role that a science-enabled platform for enterprise informatics can play in drug discovery.

About the Author
Matt Hahn is the founder and former CEO of SciTegic and has been developing software solutions for the scientific research community for more than 25 years.

1. Brodney MD, et al. Project-focused activity and knowledge tracker: a unified data analysis, collaboration, and workflow tool for medicinal chemistry project teams. J Chem Inf Model. 2009; 49(12):2639.

This article was published in Drug Discovery & Development magazine: Vol. 13, No. 6, July/August, 2010, p. 12.