This document discusses how bioprocessing companies have leveraged information technology (IT) solutions to help bring new therapies to market, but that maintaining complex IT infrastructure can become costly and inefficient. It argues that organizations need an enterprise-level informatics platform that integrates diverse data sources and systems to extract maximum value from research and development (R&D) data without overspending on IT. The document provides an example of how one pharmaceutical company benefited from a more holistic and integrated informatics approach based on the Accelrys Pipeline Pilot platform.

1. V E N D O R Voice
Informatics Technologies in
an Evolving R&D Landscape
Frank Brown and Matt Hahn
O
ver the years, bioprocessing
companies have leveraged a
host of information technology
(IT) to help them bring
innovative new therapies to market. As the
needs of a research and development (R&D)
enterprise evolve, however, are such
systems and applications a help or a
hindrance? On one hand, the increasing
sophistication of IT solutions — such as
those designed to help users create
advanced molecular models or track
thousands of compounds through the www.photoscom
discovery process — have enabled new
levels of R&D innovation. On the other hand,
at some point the law of diminishing returns has been useful in life-cycle management deploying unified processes is an
kicks in as more resources and budgets solutions such as product life-cycle integration and maintenance nightmare.
become devoted to maintaining IT management (PLM) and enterprise resource Valuable information can easily become lost
infrastructure (e.g., integrating information planning (ERP) to drive greater efficiencies inside “siloed” systems, equipment, and
from different systems and databases and and collaboration, process automation, and databases. Moreover, manual information
training people to use multiple improved information governance. management can be time-consuming, error
applications). Although optimizing the innovation life prone, and expensive.
Ultimately, organizations focused on cycle may be similar in principle to PLM and Enterprise-level informatics platforms
developing new therapies need to be able ERP, the unique requirements of the R&D facilitate data integration, process
to extract maximum value from their R&D function — including highly scientific data automation, and information sharing
data without overspending on informatics — makes the optimization process very required for R&D activities such as
infrastructure that’s too cumbersome and different in practice. Companies will need to compound management and modeling
inefficient. It’s at this point that R&D decide on the best approach. and simulation. It is vital that a platform be
organizations can learn much from IT able to handle sources and types of R&D
experiences in manufacturing and supply Reducing the Complexity data. Some PLM and ERP systems offer
chain operations. In such environments, IT and Cost of Informatics structured row- and column-based data.
In today’s global and data-intensive R&D Other systems include unstructured
Product Focus: All biologicals environment, IT infrastructure has become information such as scientific text and two-
extraordinarily complex. Modern R&D and three-dimensional models. Any solution
Process Focus: Production, enterprises now span multiple locations and should be able to capture and integrate
research and development areas of specialization, with numerous data, run processes across it, and report
Who Should R ead: Information departments, disciplinary groups, and even results in a way that makes sense for
technology, executive individual scientists using sophisticated IT multiple users from different departments.
management, process engineers systems, applications, and other informatics Service-oriented architecture, cloud
tools. Consequently, when it comes time to computing, and Web services have made
K eywords: Process optimization, streamline R&D from discovery to clinical those solutions possible. Web services can,
data managment trials and scale up, the resulting “patchwork for example, support plug-and-play
Level: Intermediate quilt” that springs out from sharing data or integration of multiple data types and
64 BioProcess International 10(6) J une 2012

2. Figure 1: Use of query services to federate data from multiple systems and create a project “data
mart” that aggregates essential data for a team to make decisions; this data mart is then carried out Chemists can work more closely with
for analysis and reporting. IT sets up the query services to build the data mart, then scientists can sourcing experts to ensure that compounds
build their own reports and perform their own analysis without a large IT presence. in development are viable candidates for
large-scale production.
External
Public Literature, Patents In addition, processes that were
Data Competitive Intel
previously disjointed (because critical data
Office, SharePoint
Experimental Unified Registration, were locked within isolated databases and
Data LEA, LIMS,
Repositories ELN — Experiments proprietary systems) can be streamlined
Accelrys
Inventory, Summary Query and automated. Because information access
Legacy Project Web
Data Warehouse, Services is available, “nonexperts” also can take
Corporate
Data Team Data Marts
Data
Mart better advantage of sophisticated R&D
Molecular and Biologics
Simulations Design, ADMET Isentris
knowledge (e.g., predictive modeling and
Data Formulations Design analytics) that they may have been unable
Unstructured Documents, to use before without expert help.
Reports
Data Registration Moreover, R&D technologies leveraged
throughout an organization are much easier
and less costly for IT to manage and
formats without requiring customized (and A holistic informatics infrastructure that maintain because manual, hand-coded
expensive) IT intervention. Moreover, encompasses the needs of an entire R&D integration is no longer required. The result
processes such as analysis and reporting enterprise offers time, cost, and efficiency is that more resources can be devoted to
steps can be broken into “parts” that can be benefits. Regardless of where or how high-value information analysis and less on
put together in different ways depending information is generated, it can be used by the “care and feeding” of IT infrastructure.
on a person’s specific requirements. numerous contributors across the
Because those parts can function innovation life cycle, enhancing Enterprise Informatics
independently from their source system or collaboration and speeding cycle times. in Action
application, they can be used to create Toxicologists can make their history of assay Accelrys has developed an enterprise R&D
automated workflows that cross results available to chemists investigating architecture built on the open services-
departmental or disciplinary boundaries. new lead compounds, for example. based Pipeline Pilot informatics platform to
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3. address challenges of infrastructure for registering, searching, mining, and medicinal chemistry design cycle and used
complexity, data overload, and disjointed analyzing information about chemical Accelrys technology to power an
processes. Rather than trapping information structures and reactions, chemically underlying informatics foundation. The
in “silos,” the platform enables integration modified sequences, biological entities goal was to decrease the time required to
of diverse systems, applications, and data and associated data such as inventory, capture, manage, integrate, and analyze
sources. It supports a collection of tools for assay, and experimental results. Users data related to both real compounds that
manipulating and analyzing complex have real-time access to pertinent had already been synthesized, as well as
information, including advanced chemistry, chemical and biological information and information connected to design
biology, and materials science. The end-to- an integrated environment for data hypotheses associated with virtual
end, enterprise-level approach analysis and reporting, with reduced IT compounds. The organization also sought
• enables scientists, engineers, and other overhead and management of multiple to improve collaboration and decision-
R&D project stakeholders to easily access, vendor relationships. The solution can making through automated project
analyze, report, and share data across serve as a solid infrastructure foundation workflows and communication spanning
departments and disciplines that companies can build on over time. A hypotheses creation and compound
• frees IT from manually supporting company’s IT staff can take a brick-by- design, on through to synthesis, testing,
varied requirements of multiple information brick approach to addressing informatics analysis and further design.
consumers demands, plugging new tools into the Accelrys’ Pipeline Pilot platform was
• allows an organization to extract framework as needed. The enterprise used to automate the extraction,
maximum value from the many sources of scale of the platform lowers the transformation, and loading of data from
innovation knowledge, both internal (e.g., complexity of IT architecture to ease multiple sources into project-specific data
data from experiments, modeling, and overall total cost of ownership, planning, marts that can then be leveraged for “one
simulation) and external (e.g., publicly and investment decisions. stop shopping” analysis and decision-
available databases or published literature). Example: One leading global making. The types of data were varied and
The Cheminformatics suite is a key pharmaceutical research company has included primary asset data, in vitro
component of the enterprise R&D benefited from more holistic and absorption, distribution, metabolism,
architecture and a first step toward integrated informatics (1). The organization excretion, and toxicity (ADMET) data,
innovation life-cycle management. It wanted to unify data analysis and precalculated molecular property data, in
provides end users with a unified solution collaboration activities throughout its vivo ADME endpoint data, compound
BioProcess
TM
I N T E R N A T I O N A L
POSTER HALL 2011-2012
2102-1102 LLAH RETSOP
2102-1102 LLAH RETSOP
A CompilAtion of proCess teChnologies And expertise presented in poster formAt
AvAilAble At: www.bioprocessintl.com/posters

4. registration information, and in silico stakeholders are more likely to be project participants both inside and
model calculations for both real and communicating across time zones and outside their organizational boundaries.
virtual compounds. In addition to data continents than across a conference table or Here again, the principles of life-cycle
integration, automated protocols were laboratory bench. Increasingly, project management apply. Software solutions for
also used to facilitate analysis, register participants no longer all work under the PLM, ERP, and supply-chain management
new molecules, and determine compound same corporate umbrella. (SCM) are all about driving efficiencies and
uniqueness. Biopharmaceutical development can bringing governance to complex networks
In this particular case, the underlying involve a host of contributors, including big involving numerous moving parts and
platform interoperated with several diverse brand names, smaller specialized participants. There are some key practical
third-party and legacy systems that project companies, academic institutions, and differences between these solutions and
teams used throughout the discovery government entities. the needs of R&D, however. Innovation is
process for analysis and reporting. However, This is the realization of a concept not like a just-in-time supply chain. It
the evolution of the enterprise R&D known as open innovation. Instead of doing depends on free-form interactions, includes
architecture, including the release of the everything in-house, organizations are processes that are constantly evolving, and
latest version of the Cheminformatics suite, looking for ways to expand the scope, resists too much structure.
enables users to take advantage of a host of accelerate the speed, and increase the That’s why smaller organizations are
built-in analysis, modeling, and reporting quality of their efforts by collaborating often hotbeds of creativity and innovation.
tools. This doesn’t preclude IT from also more extensively with external partners It’s easy for stakeholders to kick ideas
plugging in other applications and systems, and sharing knowledge and expertise for around at a company lunch table or visit a
but it does help the company move closer their mutual benefit. For example, scientists colleague across the hall. But when the
to a single vendor and R&D architecture in far-flung locations, niche experts, or project manager is in Boston, the lead
that is easy to maintain and manage. contract research providers who can more chemist works for contract research
inexpensively run assays or make organization in Beijing, and manufacturing
Facilitating compounds may all contribute to a single is set up in India, the level of fluid
“Open Innovation” project. To practice efficient and cost- communication and open dialogue
What happens when the innovation life effective open innovation, companies must required for open innovation is not so
cycle extends beyond a single organization? consider how best to leverage their simple. Today’s R&D organizations need,
In this era of globalization, R&D informatics infrastructure to accommodate therefore, to be able to recreate the open,
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5. collaborative atmosphere that existed when Cloud Collaboration consulted. The end result was a compound
project participants were in the same in Action that today shows great promise in
building, but on a scale that embraces the Cloud-based technologies are now making addressing a disease that hasn’t seen a new
breadth and complexity of a global market. open innovation among numerous partners treatment in decades.
The advent of cloud computing is a reality with minimal IT overhead and The case of the neglected diseases
facilitating global collaboration. By enabling effort. An excellent example is the use of technology deployment demonstrates that
organizations to run applications, platforms, the SCYNEXIS Hit Explorer Operating complex data can be stored securely and
even underlying IT infrastructure as a System (HEOS) software in conjunction with shared globally on a thin client. However,
service accessed through a Web browser, Accelrys’ Cheminformatics suite to the real takeaway is that improved global
this computing paradigm is fundamentally empower a variety of diverse contributors collaboration in cloud computing is
changing how data are stored, shared, and and sites working on the Drugs for powering the kind of open innovation that
managed. Many of us use cloud computing Neglected Diseases initiative (DNDi) (2). The represents the next evolution of R&D. In the
on a regular basis without even thinking HEOS system, supported by Enterprise R&D years ahead, the scope and scale of R&D
about it; e.g., when we check a Gmail architecture, is a cloud-based, software-as- enterprises are only going to get broader.
account, or share photos on a site such as a-service (SaaS) workspace that supports The organizations best equipped to
Flickr. Instead of installing another e-mail real-time data sharing among multiple succeed in this complex, global, and
application on our hard drive, we use organizations engaged in collaborative multilayered landscape will be those that,
Google’s; instead of copying photos to a drug discovery. like their counterparts in manufacturing,
disk and mailing them to friends and In the case of DNDi, the technology has start laying the groundwork for a more
relatives, we send a Web link. Apply this enabled some breakthroughs in the holistic, streamlined, flexible, and open
same concept to open innovation, and the research and development of better informatics infrastructure today. Cloud
cloud becomes an ideal forum for project treatments for underfunded yet devastating computing, service-oriented architecture,
stakeholders to interact and share ideas diseases such as malaria, Chagas, and Web services can facilitate
regardless of where they are located, the schistosomiasis, and African manipulation of highly scientific
organization they are with, or how much trypanosomiasis (sleeping sickness) that information and innovative life-cycle
data are involved. affect millions of people in the developing management that streamlines R&D. An
For example, suppose a pharmaceutical world. Using the HEOS and Accelrys ability to focus on high-value analysis and
company is working with a contract solutions, researchers from Brazil, the Ivory minimize resources that go into data
research organization on a drug discovery Coast, the Philippines, South Africa, integration and systems maintenance will
project. It could install its legacy IT systems Zimbabwe, and many other countries have ultimately enable faster and cheaper time-
at the outsourcer’s site to exchange and been able to come together in a vibrant to-innovation. And an ability to bring all
analyze data. But this is costly and highly virtual community to contribute their valued contributors to the table, whether
inefficient because systems must be insights and expertise to this important across the hall or on the other side of the
maintained both within the organization’s project. Regardless of their physical world, will drive more extraordinary and
internal IT infrastructure as well as at the location, disciplinary focus, experience, or groundbreaking discoveries.
CRO site. The redundancies multiply as cultural background, participants can
more departments, locations, and partners exchange and analyze complex biological References
that are included. By contrast, cloud and chemical data, assay results, 1 Brodney MD, et al. Project-Focused
computing is simple to access from computation and visual simulations, and Activity and Knowledge Tracker: A Unified Data
numerous global sites. It’s also infinitely more. The group as a whole can investigate Analysis, Collaboration, and Workflow Tool for
scalable, capable of accommodating more and test a wider diversity of compounds Medicinal Chemistry Project Teams. J. Chem. Inf.
data and more participants as a project’s and therapies, which can greatly speed R&D Model. 49(12) 2009: 2639–2649.
needs expand. The end result is less efforts. 2 Bost F, Jacobs RT, Kowalczyk P. Informatics
infrastructure and more analysis. One initiative spearheaded by DNDi for Neglected Diseases Collaborations. Drug
Cloud-based collaboration also can against an endemic disease ultimately Discovery Devel. 13, 2010: 286–296. •
support a more open and vibrant CRO included multiple levels of collaboration
market. When it’s easier to pass information between volunteers from large pharma and
Frank Brown, PhD, is executive director at
back and forth between partners, biotech companies, contract research Merck and former executive vice president and
organizations can quickly bring in CRO organizations, and academia. The biotech CSO and Accelrys. Corresponding author Matt
expertise needed for even a single screen or company that provided the initial Hahn, PhD, is senior vice president and CTO at
test. This is especially compelling for smaller compounds managed the initiative, tracked Accelrys; Matt.hahn@accerlrys.com.
biotech companies that can leverage the in vivo studies performed by a US university,
cloud to manage projects and optimize and brought on a CRO that would confirm
intellectual property without having to the most promising leads through high-
increase internal headcount for basic throughput testing. As the project
research and IT services. Thus, small continued, several ADME, safety, and
companies can compete more aggressively pharmacokinetic teams got involved, and
with bigger players. additional peer organizations were
J une 2012 10(6) BioProcess International 69