Diversity Analysis and Similarity Models

Two similarity concepts implemented (Similarity)

Diversity (similarity) matrix for a set of structures

Diversity analysis by hierarchical trees

Coloring of hierarchical trees by molecular properties

Diversity content of a set of structures (library)

Compound (substituent) selection for high diversity or similarity

Diverse or focussed library planning

Similarity descriptor generation

PLS-models for pharmacophoric or pharmacokinetic properties