Nov 2008

Scientific & technical presentation

JChem for Excel

Introduction

• Microsoft Excel integrated solution for Marvin and JChem functionality

• Use Excel’s 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,SMILE

S, 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 Lipinski’s Rule of 5 (3 of 4):

(JCMass(A2) <= 500) +(JClogP(A2) <= 5) + (JCDonorCount(A2) <= 5) + (JCAcceptorCount(A2) <= 10)>=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

Visit other technical presentations

MarvinSketch/View http://www.chemaxon.com/MarvinSketch_View.ppt

MarvinSpace http://www.chemaxon.com/MarvinSpace.ppt

Calculator Plugins http://www.chemaxon.com/Calculator_Plugins.ppt

JChem Base http://www.chemaxon.com/JChem_Base.ppt

JChem Cartridge http://www.chemaxon.com/JChem_Cartridge.ppt

Standardizer http://www.chemaxon.com/Standardizer.ppt

Screen http://www.chemaxon.com/Screen.ppt

JKlustor http://www.chemaxon.com/JKlustor.ppt

Fragmenter http://www.chemaxon.com/Fragmenter.ppt

Reactor http://www.chemaxon.com/Reactor.ppt