Index
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Enantiophore studies
Enantiophore frequency analysis
Visualization of the most recurrent enantiophore
Molecular modeling
Conformations of diastereomeric complexes
Grid calculations and PLS analysis
Illustration of GRID calculation
Plot of predicted versus experimental enantioselectivities (PLS model)
PLS factor contributions for acceptor-lipophile enantiophore pairs
ChirBase 3D Database
Building a query in ChirBase from a Three-Interaction Points model
Whelk-O 1 receptor-based queries
Examples of sample fitting 3D-queries in ChirBase
Similarity maps
Similarity maps of Crownpak CR, Whelk-O 1 and Chiralcel
Similarity maps comparing molecular diversity between two chiral columns
Cluster Analysis / Decision tree
Hierarchical clustering of chiral stationary phases
Cluster analysis (mobile phases)
Similarity maps of Crownpak CR, Whelk-O 1 and Chiralcel
Dealing with Molecular Similarity
Molecular similarity calculations applied to CHIRBASE provides a way of comparing the samples within a dataset.
We have Selected a set of compounds resolved on a given chiral column, calculate the similarity indices between all possible molecule pairs and then use these indices to build a similarity matrix containing relevant information about the structural diversity within the set of samples separated on this CSP.
The pixels in the map are color-coded by similarity coefficients providing a visual representation of similitudes among one or two sets of molecules.
Similarity values are ranging between 0 and 100. A similarity value of 0 means that the two molecules are totally dissimilar whereas a value of 100 will be obtained when the two molecules are 100% identical