The treatment of conformationally flexible molecules in similarity and complementarity searching

The properties of a molecule are intimately linked to the 3D structures, or conformations that it can adopt. Consideration of the conformational properties of a molecule is therefore essential in any approach to rational drug design. Conformational analysis is the study of the conformations of a molecule and the relationships between them. This chapter considers the importance of conformational flexibility in similarity and complementarity searching and describes some of the approaches that have been used to tackle these problems. First, however, we must establish some of the fundamental concepts involved.

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