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)
Whelk-O 1 receptor-based queries
From the Whelk chiral selector, we have elaborated the following simple enantiophore Chirbase queries using the strategy exposed above:
- Query 1: contains two aromatic groups. The “A” (any) atoms means that we allow the retrieval of heterocyclic systems
- Query 2: an aromatic group and a hydrogen-bond acceptor center. R1 is a complex generic group (not detailed here) which delimits the search to all group that provides a lone-pair electrons to the hydrogen bond.
- Query 3: an aromatic group and a hydrogen-bond donor center
- Query 4: One aromatic group and an amide group
All the queries have at least one lipophilic aromatic group