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)
Illustration of GRID calculation
GRID program calculates the energies of interaction between a chemical group (probe) and the molecule at each grid point around the molecule. At a given grid point, the energy of interaction is calculated between the probe and every relevant atom of the molecule. The overall energy of interaction is then assigned to that point. We used the three following probes which are commonly involved in the Whelk chiral receptor:
- DRY: represents the hydrophobic interactions (Lipophile)
- O: carbonyl oxygen; represents hydrogen bond acceptor groups
- N1: amide nitrogen, represents hydrogen bond donor groups.
GRID calculation was carried out with the default settings provided by the software except grid spacing parameter: 0.3333 Å spacing between grid points was chosen.
