Solutions for Cheminformatics 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 2

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

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

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 9

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.. 11

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