Some research topics developed from ChirBase
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Grid calculations and PLS analysis
ChirBase 3D Database
Cluster Analysis / Decision tree
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: