CINF 43 |
| InstantJChem is an extensible desktop application designed to bring sophisticated cheminformatics to chemists. Structure databases can be quickly created in embedded or enterprise databases (allowing collaboration between multiple users). Each database allows structural and non-structural data in multiple formats to be quickly imported/exported. Chemical business rules can be applied using Standardizer to allow structure canonicalization (nitro representation, salt removal...). Structure based calculations and predictions (logP, pKa, RuleOf5, bioavailability...) are available using the Chemical Terms language. Advanced structure searching techniques can be combined with queries on data fields and Chemical Terms filters and applied rapidly to large data sets. Results can be viewed in a tabular format or with custom designed forms. As such, InstantJChem provides a simple platform to perform complex structure based analysis and prediction, including HTS analysis, SAR analysis, library overlap analysis, compound acquisition and ADMET predictions. The core functionality of InstantJChem is freely available. |
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Sci-Mix
8:00 PM-10:00 PM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Sci-Mix
Division of Chemical Information |