Alignment-independent Descriptors from Molecular Interaction Fields

Alignment-independent Descriptors from Molecular Interaction Fields 

Molecules are complex entities that can be numerically described in many different ways. The molecular interaction fields (MIF) represent a very particular molecular property the ability of a molecule to establish energetically favorable interactions with other molecules. For this reason, MIF have been widely used in the field of drug discovery and development, since most biological properties of a compound depend on its ability to bind different kinds of biomolecules, such as transporters, receptors and enzymes. 

This chapter will focus on a thorough discussion of the second type of descriptors, the GRIND, as a representative example of the alignment-independent molecular descriptors that can be obtained from the MIF. 

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I 6 Alignment-independent Descriptors from Molecular Interaction Fields Table 6.1 Published applications of the GRIND (at January 2005). 

I 6 Alignment-independent Descriptors from Molecular Interaction Fields... 

Pastor, M. Alignment-independent descriptors from molecular interaction fields. In Molecular Interaction Fields (Cruciani, G., Ed.), In Methods and Principles in Medicinal Chemistry (Mannhold, R., Kubinyi, H., Folkers, G., Eds), Vol. 27, Wiley-VCH Weinheim, 2006, pp. 117-143. 

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