2021-09-24 08:11 The pharmacophore model contains multiple functions of a specific 3D model. Each feature is usually represented as a sphere (despite changes), and the radius determines the deviation tolerance from the precise position. These functions can be marked as a single function or any logical combination of "AND", "OR" and "NOT". If a molecule can be placed in a sphere that represents the query feature, the molecule is considered a hit molecule. In general, pharmacodynamic group queries may be too complicated to find hit molecules from a given library. In this case, only certain functions that are considered essential to the activity can be matched. Other uses of the model are to adjust molecules or to facilitate molecular docking simulations. Depending on the situation and the type of experiment, a variety of strategies can be used to manually build a pharmacophore model, or an automatic algorithm can be used.
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