Nov 2008 Scientific & technical presentation JChem for Excel

Introduction Microsoft Excel integrated solution for Marvin and JChem functionality Use Excels powerful features: Functions, Sorting, Filtering, Charts… Implemented in C#.NET, and Visual Studio –Proof that ChemAxon APIs can be used in a Java- less.NET environment Easy to install and deploy UNDER RAPID DEVELOPMENT

Features Import from Databases using custom filters Import from, and export to files. Searching and R-Group Decomposition Adding, editing structures Chemical functions among Excel functions

Import from Database – Manage Connections JChem Cartridge Databases Structure search runs on the server JChem Base Databases –Structure search runs locally –Databases supported Oracle Coming: MSSQL, Access, MySQL,... Connection settings are saved

Import from Database - Query Common interface for client-side or server-side structure searching Easy to use control for specifying search options Chemical Terms filter expressions for queries Optional substructure hit coloring and alignment Additional SQL filters

Structure file import and export Most file formats supported by Marvin could be exported and imported –MRV,SDF,RDF,SMIL ES, IUPAC name,… Wizards guide you through the import and export processes

Import - Results SDF import results Database import results with hit coloring

Chemical Excel Functions Run Decomposition on – JChem Database – Files – Excel Worksheet

Chemical Excel Functions Values are calculated from: –SMILES, SMARTS, IUPAC Name strings –Structure cells – structures resulting from imports, edit, or other functions –Marvin OLE Object (future) Function results are automatically updated when structures edited or added Example Excel expression for Lipinskis Rule of 5 (3 of 4): (JCMass(A2) =3

Chemical Excel functions – Example 1 Property calculations for caffeine

Chemical Excel functions – Example 2 logD vs. pH calculated and displayed in a chart from a SMILES input MolFormula, Composition, IUPAC Name calculated from CD_STRUCTURE

Deployment MSI Installer –No configuration needed –Automatic deployment and updates through Active Directory

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