FieldPoint pattern

FieldPoint pattern of compound 5 is shown in Figure 12.5, annotated with the corresponding FieldPoint descriptions. Once calculated, these field patterns can be used to describe the similarity between a pair of molecules, A and B. This is done by calculating the interaction of the FieldPoints of A with the field around B, and the converse interaction between the points of B and the field of A. 

In-house experience with Cresset has shown that FieldPoint patterns can be particularly sensitive to conformation and charge. In the absence of a bioactive conformation for the template molecule, a suitable conformation and charge state... 

These differences suggest how charge has a dramatic effect on the FieldPoint pattern around a molecule, and consequently, a field-based alignment of these molecules with one another would not be possible. It is clearly essential that the charge states of the template and database molecules match to ensure that correct alignments are obtained. In this experiment, the protonated form was used for the calculations, thus removing the potential mismatch of benzimidazole tautomers. 

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See also in sourсe #XX -- [ ]

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