Creation and Acquisition

Marvin JS

chemical awarenesscomfortable, fast editing

R-groups

Reactions

Query structures

Pasting and toolbars

Markush Editorviewer and builder for complex structures

Markush

Biomolecule editornovel technology stack

Biomolecules

Macromolecules

Chemical file formats

.mol/.sdf, smiles, .skc, .cdxIUPAC, InChI, common names

.rdf, smarts, smirks, .rgffasta, sequence, helm, xhelm

Loading data

.xlsx

Migration from Accord for Excelwith JChem for Excel v6.3

Loading data

Loading data

Database

JChem for OfficeInstant JChem

Consultancy Services

Searchablejournals, reports, patents

Data mining

name,type,page #,context

leucine,common,Page 1,… X-ray coordinatesof the leucine transporter LeuT, a bacterial ...

IUPAC, common names, InChI, CAS, SMILES

Corporate IDOCR with error correctionOSR for structure images

Data mining

Loading data

Structures and metadata:● Marvin View● JChem for Excel● Instant JChem● Plexus

Data mining

Indexed document archive:● Document to Database● Instant JChem● JChem for Sharepoint

http://www.youtube.com/watch?v=rTdESDoIzoE

Patent Applications 特許出願 专利申请

New language support

Chinese Name to Structure• 2-（乙酰氧基）苯甲酸• 阿司匹林

Japanese Name to Structure v6.3• 2 - （アセチルオキシ）安息香酸• アスピリン

Automatic or manual extraction?

Introducing ChemCurator

semi-automatic / computer assisted extraction tool

ChemCurator

Efi Ákos Daniel Árpi Roland

MarvinJChem for

Office Naming ChemCuratorBiomolecule

toolkit

Acknowledgement