(ATS4-APP05) What's new in Isentris 4.0SP1

(ATS4-APP05) What’s New in Isentris 4.0PS1

Matthew Sage, PhD

Advisory Field Applications Scientist, Pre-Sales

matthew.sage@accelrys.com

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.

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

Isentris Decision Support

Supporting Synthesis Planning with Isentris

Quickly and easily browse reaction data with integration to your ELN

Target

Link to online citations

Automatic link to reactant synthesis

Drill down to availability from over 860 suppliers

Reaction route and data imported from

Electronic Lab Notebook

– 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)

Pipeline Pilot access now available from Isentris

Agenda

• Basic Maths

• Enhanced Chart

• Virtual Parents

• Structure Handler in Isentris for Excel

• Enhanced LEA Access, incl. Data Export

• New set of Tools

• New Chemical Representation support

• New Support

Accelry Enterprise Platform Integration will be covered

tomorrow morning in (ATS4-APP06)

Basic Maths

• Several Math calculators are provided for you

• Cheshire • Use JavaScript

– arg – arg1 and arg2

Enhanced Chart

• Graphing now includes “color-by,” “shape-by,” and “size-by” parameters

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) This was very slow.

<OutputField LENGTH="4000" name=“AlogP" type="VariableText" DISPLAY_NAME=“AlogP" virtualParentDisplayName=“PhysChem Results" />

8 15

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82

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335

6 12 32

54

108

221

0

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500 1000 3000 5000 10000 20000

Isentris 3.3 (Sec)

Isentris 4.0 (Sec)

Structure Handler in Isentris for Excel

Selected Fields: Substance Registry Number, MDL Number, Chemical name and MolStructure

• 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

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.

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.

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

Additional Tools

• Filter by Name

• Uses Contains() in for Filter by name

• Calendar in Query Form

• Display Name in DSBuilder

• 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

Direct 8.0 & Draw 4.1 adds new Chemical Representations

Homology Groups

• HAR = heteroaryl

• AEL = alkenyl

• Q = not H or C

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)

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

• Isentris 4.0 supports the “new” Tibco Spotfire architecture.

• Isentris 4.0 no longer supports Spotfire DecisionSite.

Support for Tibco Spotfire

Choose Parameters in Spotfire

Select Data Points: Isentris button

New record set in isentris client

• Usability improvements

• Support for new Chemical Representations

• New Charting features

Demo

• 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

Summary