Functional group complementarity

Considering functional group complementarity, other commodity monomers may also be used. Thus for templates containing acid groups, basic functional monomers are preferably chosen. The 2- or 4-vinylpyridines (VPY) are particularly well-suited for the imprinting of carboxylic acid templates and provide selectivities of the same... 

The understanding of three-dimensional molecular structure and the explanation of ligand-site affinity on hand of shape and functional group complementarity ( lock and key hypothesis) naturally lead to the introduction of the pharmacophore concept in medicinal chemistry and implicitly in computational chemistry see [6] and references therein. The specific physicochemical mechanisms controlling the macromolecule-ligand interactions could be, in principle, understood on a purely... 

Use of the Cambridge Structural Database (CSD) has become commonplace in examining the propensity of functional group complementarity and/or structural compatibility of molecules in the solid state. F. H. Allen, Acta Crystallogr., Sect. B, 2002, 58, 380-388. 

Probing the effect of functional group modification was achieved by using the compounds 27-3437,51 > for the recrystallization experiments. These compounds are expected to show functional complementarity different to 26. Table 5 summarizes the results. Inclusion compounds with protic and aprotic guest species are formed of 28, 31, and 33, respectively. All the other potential hosts are ineffective. Hence it is demonstrated that the COPh groups of 33 are not suitable for coordinative... 

In each structure, the assembled components satisfy the chemical descriptors specified while maintaining steric and electrostatic complementarity with the active site. The functional groups (in bold) interact with the receptor pharmacophoric elements as described in Figure 8.16. 

Application of PSSC is not limited to existing crystal structures of proteins. It could be applied to structures derived from homology models as well. A homology model, as applied for the 11 HSD types 1 and 2 enzymes performed well in the first application of PSSC for compound library design. Furthermore, it should be noted that the concept has not been developed to make predictions on structural complementarity or the appropriate orientation of functional groups in the binding site. 

Commonly, new non-covalent MIPs are designed using a generic approach where the functional groups on the binding monomers are chosen according to their complementarity with the chemical groups of the template. In order to... 

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