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)
Building a query in ChirBase from a Three-Interaction Point model
Hypothetical enantiophores can be directly constructed in ISIS/Draw from the receptor interaction sites and then searched in ChirBase 3D version. Enantiophores are defined in terms of geometric objects (points, lines, planes, centroids, normal vectors) and constraints (distances, angles, dihedral angles, exclusion sphere) which are directly inferred from projected CSP receptor-site points.
The enantiophore in the above figure (Whelk chiral selector) contains three point attachments obtained by:
- projecting a point at a 3-Å distance along a line that is perpendicular to an aromatic ring plane. This point is surrounded by an exclusion sphere (1.5 -Å in diameter) to exclude atoms within this sample space
- projecting a point along the direction of a hydrogen at a 3-Å distance from the hydrogen bond donor site