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- W90267922 abstract "In the course of the pharmacophore identification process, two different steps have to be taken in succession. First, a conformational analysis has to be carried out. After this initial step, a common three-dimensional arrangement of functional groups is determined through a superpositioning procedure. During the second step this preliminary sterical pharmacophore model has to be checked and consolidated by electron density calculations and establishment of the corresponding molecular electrostatic potentials (MEPs). Using programs such as GRIN/GRID or HINT, the electrostatic fields can be translated and extended to molecular interaction fields, which mimic the interaction potential of the pharmacophore. Based on this three-dimensional description of the physicochemical properties, a map of suitable receptor binding sites can be constructed. This hypothetical receptor model is then used for the calculation of interaction energies between all members of the series and the receptor. The calculated binding energies should correctly reflect equivalent biological affinities. At this point, experimental structure–activity relationship data is used to optimize and refine the pharmacophore. In the course of the pharmacophore identification process, two different steps have to be taken in succession. First, a conformational analysis has to be carried out. Then, a common three-dimensional arrangement of functional groups is to be determined through a superpositioning procedure." @default.
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- W90267922 date "2003-01-01" @default.
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- W90267922 title "PHARMACOPHORE IDENTIFICATION AND RECEPTOR MAPPING" @default.
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- W90267922 doi "https://doi.org/10.1016/b978-012744481-9/50028-3" @default.
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