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 comparing molecular diversity between two chiral columns
Dealing with Molecular Similarity
Molecular similarity calculations applied to CHIRBASE provides a way of comparing the samples between two dataset.
We have Selected two sets of compounds resolved on two different chiral columns, calculated the similarity indices between all possible molecule pairs of these two sets and then use these indices to build a similarity matrix containing relevant information about the structural affinities of these two selectors.
