Pharmacophore Modeling

3-dimensional pharmacophores

• Fast interactive 3-d pharmacophore builder
• Element (agon) types: charged, H-binders, hydrophobs
• Constraints and excluded volumes
• Matching with chemical structures
• Interfacing to CATALYST software

Topological Pharmacophore description

• Agons carrying MAB-force-field derived properties
• Distance matrix (topological) for inter-agon relations
• Exhaustive matching algorithm
• Rooting for substituent comparison

Diversity (similarity) analyses

Database mining