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Chemistry & Cheminformatics

• Compound registration
• Structure visualization
• Structure drawing
• Exact match, substructure & similarity searching
• Calculated properties
• In-silico reaction processing
• User defined SAR tables
• Analytical chemistry integration
• QA/QC
• Automatic or customized querying & reporting
• Registration integrity

Partnered with Chemaxon

Core Informatics has partnered with ChemAxon to provide capabilities for structure visualization and management, property prediction, virtual synthesis, screening, drug design, and maintaining referential integrity. The ChemAxon partnership also adds advanced calculation capabilities to the Core LIMS. Scientists can leverage the cheminformatics feature of Core’s system to search data on biological activity, structure-based data, or both simultaneously. Available calculators include:

• Elemental Analysis Plugin
• IUPAC Naming Plugin
• pK a Plugin
• logP Plugin
• logD Plugin
• Charge Plugin
• Polarizability Plugin
• Tautomerization Plugin
• Resonance Plugin
• Stereoisomer Plugin
• Conformation
• Conformer Plugin
• Molecular Dynamics Plugin
• Geometry
• Topology Analysis Plugin
• Geometry Plugin
• Polar Surface Area Plugin, 2D
• Molecular Surface Area Plugin, 3D
• Hydrogen Bond Donor-Acceptor Plugin
• Huckel Analysis Plugin
• Refractivity Plugin
And more