Discovery Studio 2.0Discovery Studio 2.0

Paul FlookSenior Director, Life Sciences R&D

Dial In (for audio conferencing) +1.866.519.8942 or Toll: +1.770.790.2186Participant code: 8587995760

The webinars will begin at 07:00 and 10:00 am PST

Outline• The Discovery Studio Visualizer• Discovery Studio Science• Discovery Studio and Pipeline Pilot• Perl Scripting • Deployment Options

Product Roadmap – Evolution of Discovery Studio

Jan 2007

Jan 2006

Jul 2006

Jan 2007

Sep 2007

DS 1.5 DS 1.6 DS 1.7

6 Months 6 Months

DS 2.0

8 Months

Ludi

CHARMmMODELER

LigandFit

BLAST

Scientific Servers

Discovery Studio

Pipeline Pilot

Protocol

ProtocolProtocol

Protocol

Protocol

DS Visualizer

The Discovery Studio Visualizer

Integrated Single Work Environment

Existing Accelrys Products

Discovery Studio

Functionality from Catalyst, QUANTA, Cerius2, Insight II in one user interface

The DS Visualizer Client is Comprehensive and Customizable• The Visualizer can be configured to be as simple or as complex as

desired. Simply resize or rearrange windows to get desired view.

ExplorersView either Files Protocols or Tools without exiting application.

Data ViewerResize or maximize window as needed to view data

Protocol LauncherInput parameters and modify interactively

Access Help and view job status without leaving application.

Discovery Studio Science

Scientific Coverage in Discovery Studio 2.0• ADMET• Electrostatics• Library Analysis• Library Design• Pharmacophore• Protein Modeling• QSAR• Receptor-Ligand Interactions• Sequence Analysis• Simulation

Major New Science in Discovery Studio 2.0A range of new methods have been implemented in Discovery Studio

2.0 and can be accessed as protocols. Among the highlights are:• Fast accurate pK prediction and protonation state determination.• Flexible protein-ligand docking method.• Pharmacophore based fragment based design methods.• New methods for QSAR and small molecule library analysis.• Antibody modeling tools.• Protein-protein docking and scoring tools.

Pipeline Pilot Integration

Pipeline Pilot

• Design custom workflows• Automate jobs• Create custom programs to manipulate data• View output as desired

Pipeline Pilot Offers Additional Client Choices

Pipeline Pilot

Perl Scripting

Perl Scripting• Several of our existing products had scripting capabilities (e.g. tcl in

Cerius2, bcl in Insight II)• These scripting systems have some limitations

– Products did not share common scripting languages – no interoperability– Tcl and bcl are not as powerful as more modern languages

• Based on customer surveys Perl was selected as the common scripting language going forward – had most universal appeal and compatibility with existing user systems

• Perl is also a supported scripting language for Materials Studio and Pipeline Pilot

Deployment

DS Visualizer Product Suite

DS Visualizer Client DS Visualizer DS Visualizer Active X Control

Free

Expert users can share results with users who have access to free DS Visualizer or Active X control.

• Decades of cutting-edge science continually refined and updated• Multiple scientific tools integrated into a single graphical interface• Scalability: Discovery Studio can easily be installed in different

configurations

– Standalone workstation• Lets individual modelers

locally install applicationsand work on their own computer

– Enterprise wide client-serverenvironment

• Lets workgroups share protocolsand resources

How is Discovery Studio Different?

Workstation Workstation Workstation

Client Client Client

Server

Summary• Discovery Studio is the most modern and comprehensive modeling

platform available to researchers in life sciences.• DS 2.0 introduces unprecedented levels of customizability and

extensibility through its Pipeline Pilot integration and Perl Scripting framework.

• DS 2.0 has more new science than any previous release including:– Flexible docking– De Novo Fragment Based Design– Ligand Profiler– pK prediction for proteins– Antibody modeling– Protein-protein docking

US and European Science Forums• Come see Discovery Studio in action at the US and

European Science Forums:

• Paris, France 18 October• Boston, MA 23 October• Princeton, NJ 25 October• San Diego, CA 30 October• Heidelberg, Ger 31 October• Cambridge, UK 13 November• San Francisco, CA 15 November

Agenda, Registration details, etc… can be found at:

www.accelrys.com/scienceforums