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Descriptors from the Three-Dimensional Structure

Descriptors derived from the three-dimensional structure of a drug molecule are able to represent properties such as binding affinity or activity. Preliminary calculations are necessary to obtain the three-dimensional structure of the molecule. For [Pg.582]

Descriptors can be computed from atom coordinates, from the molecular surface [78-80], or from molecular interaction potentials [17, 81, 82]. [Pg.583]


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Descriptor 2- dimensional

Structural descriptors

Structure descriptor

The Three

Three structures

Three-dimensional Descriptors)

Three-dimensional structure

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