usugm 2014 - aurora costache (chemaxon): reporting & sharing in evolution of the chemaxon...

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