Combi-Chem

3       Tutorials

The use of the C²·Diversity product is illustrated here with simple examples.

Note: Steps you must perform for the tutorial to work as designed are enclosed in boxes. Explanations are printed in italics. Names of controls in the control panels are given in bold.

This section includes specific examples of the following tasks:

3a. Library building

Building a benzodiazepine library

Importing the benzodiazepine library
Importing compounds from WDI

Visualizing compounds in descriptor space
Using principal component analysis
Using multi-dimensional scaling
3D Pharmacophore Fingerprinting (C2·3DKeys)
Fingerprinting and clustering (C2·LibEngine)

Identification of outliers
Selecting diverse compounds

Product Diversity based on property ranges
Diversity based on profiling product properties of an existing dataset
Diversity Constrained by Reagent Properties
Advanced binning and factorial design

Comparing library diversity

Diverse combinatorial design
Focused combinatorial design

3i. Addendum: Data and demonstration files

Conclusion