1. Solutions for Cheminformatics
JChem for Excel
Tamas Pelcz
Solutions for Cheminformatics

2. 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 2

3. 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 3

4. 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 4

5. 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

6. 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

7. 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

8. 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

9. 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 9

10. 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

11. 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.. 11

12. Find out more Product descriptions & links Forum
Forum
Presentations and posters
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