JChem for Excel

Tamas Pelcz

Solutions for Cheminformatics

What is new since last year?

Changed the way structures are handled

• Major improvements in performance

• Handle any number of structures

• Structures move and resize (changing their aspect) with cells

• Structure delete undo

• Unique feature: Structure edit undo

Features

• Easy handling of structures inside Excel

• Import from Databases

• Import from, and export to files

• Structure Filtering

• R-Group Decomposition

• Custom chemical Excel functions

Structure Handling

“Live” structures in Excel

• Add, edit on double click with

• Marvin Applet or Marvin Beans

Excel operations

• Cut, copy paste between worksheets

• Move, resize

• Undo, redo

• Filter structures

• Hide structures

Import from Database - Sources

Manage connections for all data sources in a single place.

New: MySQL support • JChem Cartridge Databases

• Search runs on the server

• JChem Base Databases

• Search runs locally

• Oracle, MySQL

Import from Database - Query

Search for structures using all JChem’s query features.

New: Selectable search method, target column

• Easy to use control for specifying search options

• Chemical Terms filter expressions for queries

• Optional substructure hit coloring

• Additional SQL filters

Import from Files - Export to Files

Import from popular file formats: SDF, RDF, SMILES,MRV and list of IUPAC names

New: Pick structure column to export • Wizards guide you through the import and export processes

• Pick the properties to import or export

R-Group Decomposition

Find a central structure - scaffold - and identify its ligands at certain attachment positions.

New: Coloring• Run decomposition on Files and worksheets

• List all possible decompositions

• Query modifications

• Various attachment symbols

Custom chemical Excel functions

• Values are calculated from:– SMILES, IUPAC

Name strings– Structure cell –

structures resulting from imports, edit, or other function

• Function results are automatically updated when structures edited or added

• Multi thread calculation in Excel 2007

Custom chemical Excel functions

Most Chemical Terms functions and Marvin calculations are implemented as Excel functions

• Composition,Mass, MolFormula…

• AtomCount,BondCount,ChiralCenterCount,RingCount…

• logP,logD, pKa, PSA, H-bond donor/acceptors

• Bioavailability, GhoseFilter,LeadLikeness,Lipinski rule of 5…

• SubstructureMatch, Dissimilarity

• IUPAC Name

Future Developments

• Improve copy-paste from to external applications

• Structure display settings

• Improve import append mode with column mapping

• Preview data in grid, before placing in Excel

• Load and save queries

• Hierarchical AND / OR criterias

• Relational data handling, with outlines, task panes.

• Web Services: JChem, PubChem, ChemSpider

• Form (template) based display in Excel

• Reactor, Standardizer..

Find out more

• Product descriptions & linkswww.chemaxon.com/products.html

• Forumwww.chemaxon.com/forum

• Presentations and posterswww.chemaxon.com/conf

• Download

www.chemaxon.com/download.html