Reaction-based Combinatorial Chemistry

• Daylight Reaction Toolkit for basic chemical reactions
• Diversity Explorer "wraps up" Reaction Toolkit into a more powerful system: "Steps" of a synthesis, "jobs" for enumerating products, exporting SD files, etc.
• HTML browser-based interface, "Apache" server
• MSI WebLab Viewer for viewing, entering reactants and reactions
• SGI's version of Sun's Java system

Diversity Analysis: Genetic Algorithm (GA)

• Cerius² descriptors (approximately 50 are used)
• Cerius² PCA to reduce diminsionality
• "Coyote" GA (Dr. David Rogers) selects maximally-diverse subsets based on descriptors
• Coyote GA suggests new Libraries