Isentris 4.0 includes updates like enhanced charting, linking data from electronic lab notebooks, and virtual parents for improved performance. It also adds support for new chemical representations, Pipeline Pilot integration, and Tibco Spotfire. Key new features include calculation tools, improved structure handling in Excel, expanded library of experimental data access and export, and flags for data filtering. The update leverages Isentris technology within the Accelrys Enterprise Platform for web-based decision support.

1. (ATS4-APP05) What’s New in Isentris
4.0PS1
Matthew Sage, PhD
Advisory Field Applications Scientist, Pre-Sales
matthew.sage@accelrys.com

2. The information on the roadmap and future software development efforts are
intended to outline general product direction and should not be relied on in making
a purchasing decision.

3. Isentris Decision Support
Isentris 4.0SP1
– Notebook IDS, link in other data, use ADS
– Charting/Conditional formatting updates
– SYMYX ELN in the reaction planner added
– Visualization updates
– Grid views
– Reporting

4. Supporting Synthesis Planning with Isentris
Quickly and easily browse reaction data with integration to your ELN
Drill down to availability
Automatic link to from over 860 suppliers
reactant synthesis
Target
Reaction route and data
imported from
Electronic Lab Notebook
Link to online
citations

5. Pipeline Pilot access now available from Isentris
– Pipeline Pilot provides additional functionality
• Structure Clustering (spatial and charted)
• Ring Assembly
• Math, Calculators, SAR tables etc
• Access to any PLP Protocol
• if PLP licensed can create own protocols
• Kinome viewer (custom Protocol example)

6. Agenda
• Basic Maths Accelry Enterprise Platform
Integration will be covered
• Enhanced Chart tomorrow morning in
(ATS4-APP06)
• Virtual Parents
• Structure Handler in Isentris for Excel
• Enhanced LEA Access, incl. Data Export
• New set of Tools
• New Chemical Representation support
• New Support

7. Basic Maths
• Several Math calculators are provided for you
• Cheshire
• Use JavaScript
– arg
– arg1 and arg2

8. Enhanced Chart
• Graphing now includes “color-by,” “shape-by,” and
“size-by” parameters

9. Virtual Parents
• The primary goal of Virtual Parents is to gain
performance when there are many fields that we
want to group that are in 1:1 relation with the
root.
• In the past, we used to put them in 1:1 parent
connector
Internally there is no such thing as a 1:1 parent… it is still a
1:many.
Each time you add a field in a dynamic table, Isentris has to
re-fetch all records (using individual selects for each
parent)
<OutputField LENGTH="4000" name=“AlogP" type="VariableText"
This was very slow.
DISPLAY_NAME=“AlogP" virtualParentDisplayName=“PhysChem Results" />

10. Structure Handler in Isentris for Excel
• Improved Isentris for Excel Structure Manager
• On demand loading of Structures, XYData and Images in excel spreadsheet (enhanced performance)
• Support for larger spreadsheets
• Elimination of structure display and printing issues related to rendering
400
350 335
300
250 221
200 Isentris 3.3 (Sec)
174
Isentris 4.0 (Sec)
150
108
100 82
50 54
50 32
8 6 15 12
0
500 1000 3000 5000 10000 20000
Selected Fields: Substance Registry Number, MDL Number, Chemical name and MolStructure

11. Enhanced LEA Access, incl. Data Export
• Summary View
– View of the libraries returned in
a search and all of the
experiments performed on each
library.
– This type of view allows LEA
users to quickly see what type of
data has been returned from the
query including who did it and
when it was done. This saves a
lot of time when poking around
in the large datasets that LEA
produces.

12. Enhanced LEA Access, incl. Data Export
• Flag
– The ability to set flags on LEA data: Invalid,
Questionable, Best, Released, etc.
– These flags can be used to filter data when
browsing.
– Flags can be set at the element OR experiment
level from Isentris.

13. Enhanced LEA Access, incl. Data Export
• Data Export
– Images and XY datasets (as
graph images or as numeric
data) may be exported singly
or in batches
– Can be used out of the
application, in reports or other
applications such as image
analysis or further
manipulation of spectra

14. Additional Tools
• Filter by Name
• Uses Contains() in for Filter by name
• Calendar in Query Form
• Display Name in DSBuilder

15. Direct 8.0 & Draw 4.1 adds new Chemical Representations
• Inherit support for small molecules, biologics, mixtures, reactions, polymers,
and Markush structures from Direct 7
– NONS enhancements
– Markush Homology groups
– Variable attachment group
– pi-systems (haptic bonds)
– Hydrogen bond
– Dative/coordination bond
• Full support for searching and viewing:
– Biologics (SCSR)
– Markush (R Group/S Data)
– Position Uncertainty/Variable attachment
– Non Specific/Generic

16. Homology Groups
• HAR = heteroaryl
• AEL = alkenyl
• Q = not H or C

17. How to use new Chemical Representation in Isentris
You need to enable this with Direct 80SP1
• Ref to AccelrysDirect_8.0_AdministrationGuide_molecules.pdf
Create index index_name on moltable_name (ctab)
Indextype is c$mdlichem80.mxixmdl parameters (‘option’)
Options:
sequences (small molecules and sequences/biopolymers)
homologygroups (small molecules and homology groups)
generics (small molecules and Markush/generic molecules)
building blocks (small molecules with attachment point data)
molecules (small molecules)
models (3D molecules)

18. Support Matrix
Element Versions
Server OS (mid-tier) Windows Server 2008 R2 (64 bit)
Solaris 10
Red Hat Linux 5
Client OS Windows 7 (32 and 64 bit)
Windows Vista SP2 (32 bit)
Oracle Versions 11.2.0.2, 11.2.0.1, 11.1.0.7
Pipeline Pilot 8.5 CU1, 8.0 CU2 or higher
Direct 8.0SP1, 7.0, 6.3
Draw 4.0, 4.0 SP1, 4.1
Office Office 2010
Office 2007
Tibco Spotfire 3.2
Citrix Presentation Server 6.0
SQL*Express (for Personal Edition) 2008

19. Support for Tibco Spotfire
• Isentris 4.0 supports the “new” Tibco Spotfire
architecture.
• Isentris 4.0 no longer supports Spotfire DecisionSite.

20. Choose Parameters in Spotfire

21. Select Data Points: Isentris button
New record set in isentris client

22. Demo
• Usability improvements
• Support for new Chemical Representations
• New Charting features

23. Summary
• Isentris 4.0 is bringing calculation on the fly, Enhanced Chart, new
structure handler in Excel, new LEA capabilities, new Tibco Spotfire
integration, virtual parents and support for the new Chemical
Representations provided in Direct 8 and Draw 4.1
• More…
– Learn about the Isentris integration with Accelrys Enterprise Platform in
(ATS4-APP06) Isentris integration with the Accelrys Enterprise Platform
– Learn how to leverage your existing IDS in (ATS4-DEV02) Accelrys Query
Service: Technology and Tools
– (ATS4-DEV03) Accelrys Query Service: Apps and Examples
– Preview Accelrys Insight (ATS4-APP07) Isentris’ IDS technology leveraged in
the AEP to provide Web Based Decision Support