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)
Plot of predicted versus experimental enantioselectivities
Quantitative predictions were generated by a PLS (partial least squares) analysis. Using 120 alignment-free GRID descriptors, a PLS model was built from a data set of 197 chiral molecules
Plot of predicted versus experimental enantioselectivities (values expressed as logs, PLS model with R2=0.88 and Q2=0.85)