Index
Some research topics developed from ChirBase
Click on items for more information
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)
PLS factor contributions for acceptor-lipophile enantiophore pairs
Model shows a large favorable contribution in enantioselectivity of very short distance (<2 Å) for Acceptor-Lipophile descriptor. As coefficients of descriptors are derived from the receptor probes, according to the model the presence on the chiral receptor of Acceptor-Lipophile sites at short distance will contribute positively to enantioseparation.
For the Whelk-O1 CSP, this could correspond to the carbonyl acceptor group located close to the aromatic ring (lipophile) and/or the alkyl chain of the receptor as depicted from the optimized 3D model of the Whelk receptor:
