USUGM 2014 - Aurora Costache (ChemAxon): Reporting & Sharing in Evolution of the ChemAxon Product...
Transcript of USUGM 2014 - Aurora Costache (ChemAxon): Reporting & Sharing in Evolution of the ChemAxon Product...
Reporting and SharingEvolution of the ChemAxon product portfolio
Aurora D. Costache, PhD
Applications Scientist
Creation Storage Analysis Reporting
Marvin, Marvin JS, Applet
Markush
Reactor
Name > Structure
Compound Registration
Instant JChem
Structure Checker & Standardiser
JChemBase
Document > Structure
Discovery Tools
IJC Viz
Metabolizer
Compliance Checker
Instant JChem
JChem for Office
JChem for Sharepoint
Plexus Suite
Plexus Suite
BioReg Toolkit BioReg Toolkit
JChem Cartridge
Plexus Suite
JChem for Office
Plexus Suite
Marvin, Marvin JS, Applet
Report? Share? What?
Reports
Scientific publications
Patents
Knowledge sharing
Discussions
CollaborationPresentations
Global data management
Report? Share? What? – and How?
Reports
Scientific publications
Patents
Knowledge sharing
Discussions
CollaborationPresentations
Global data management
Marvin Suite
JChem for Office
JChem for Sharepoint
Instant JChem
Naming
Plexus Suite
Report? Share? What? – and How?
Marvin Suite
JChem for OfficeInstant JChem
NamingReports
Scientific publications
Patents
Knowledge sharing
Discussions
CollaborationPresentations
Global data management
JChem for Sharepoint
Plexus Suite
Report? Share? What? – and How?
Marvin Suite
JChem for Office Instant JChem
NamingReports
Scientific publications
Patents
Knowledge sharing
Discussions
CollaborationPresentations
Global data management
JChem for Sharepoint
Plexus Suite
Report? Share? What? – and How?
Marvin Suite
JChem for OfficeInstant JChem
NamingReports
Scientific publications
Patents
Knowledge sharing
Discussions
CollaborationPresentations
Global data management
JChem for Sharepoint
Plexus Suite
Report? Share? What? – and How?
Marvin Suite
JChem for OfficeInstant JChem
NamingReports
Scientific publications
Patents
Knowledge sharing
Discussions
CollaborationPresentations
Global data management
JChem for Sharepoint
Plexus Suite
Report? Share? What? – and How?
Marvin Suite
JChem for OfficeInstant JChem
NamingReports
Scientific publications
Patents
Knowledge sharing
Discussions
CollaborationPresentations
Global data management
JChem for Sharepoint
Plexus Suite
Report? Share? What? – and How?
JChem for OfficeInstant JChem
Compound Registration
Marvin Suite
Naming
Other databaseor file server
Naming
Marvin Suite
JChem for Sharepoint
Plexus Suite
Simple molecule reportingMarvinSketch – abbreviated groups
- Novel abbreviated group labels are now supported
Single molecule reportingMarvin Sketch - to be released
-automatic display of M/P flags in case of atropisomers
Reporting from a Chemical Database…Instant JChem
…made easyInstant JChem – new features
Rich text and HTML support
Palette of widgets
Activities tableStructures table
Enhanced charting
…and more usableInstant JChem – new features
Export:• Profiles• Formatting in excel• Data selection in form
Filtering and sorting in project explorer:
User friendly names for lists and queries:
Sorting and querying by calculated fields (in 14.9.x)
• Sorting and querying calculated fields
• Ability to query time periods (e.g. last week assay)
• Ability to create calculated fields for non-admin users
• New tool for admins to easily manage test/production environments
• Label widgets have hyperlinks
• Export to excel – keeps formatting from IJC to XLSL (fonts, alignment, column names, images in binary fields, etc)
…even moreInstant JChem – new features
Reporting in MS OfficeJChem for Office
……
Import by IDs
Importsearch results
SAR Analysis
Reporting and PresentingJChem for Office
Edit
characterize
andCopy/Paste one click buttons
Share with non JChem for Office usersSave to Share capability
Report from IJCImport data into office documents even without molecular structures
Convertor toolISIS, Symyx, ChemDraw, Accord
Rapid conversion of large files improved significantly
Marvin, Naming, JChem for Office
Publishing
Name
jpg, png, ppm, svg, bmp,tiff, eps
2‐methylcyclohexa‐2,5‐diene‐1,4‐dione
2‐methyl‐1,4‐benzoquinone
Office EMF image support – chemicallyeditable images
SDF, MRV, etc.
Patent DocumentsMarvin, Naming
Patent document
SDF, MRV, etc.R-GroupDecomposition
Structure toName
MarkushStructures
IUPACNames
Sharing in large organizationsInstant JChem
JChem Cartridge
Database Database
Share resultsvia URL
Share Forms
IJC ServerPlexus Suite
CollaborationJChem for Sharepoint
CRO
CROCRO
CRO
CRO
CollaborationJChem for Sharepoint
Track changes
List Discussion BoardBlogWiki
Edit
Capture
Search Live collaboration
Knowledge SharingJChem for Sharepoint
Track changes
List Discussion BoardBlogWiki
Edit
Capture
Search Live collaboration
JChem for Sharepoint
CorporateChemistryDatabase
File ShareVendor
database
Otherdatabase
Reports’ repository
+ Metadata
Knowledge Sharing II.
JChem for Sharepoint(Search)
Chemicallyaware search
Acknowledgments
Petr Hamernik
Instant JChem
József Dávid
JChem forSharepoint
Ákos Papp
JChem forOffice
Daniel Bonniot
Naming
Eufrozina Hoffmann
Marvin Suite
Miklos Szabo
Plexus Suite