GRID-alignment-independent descriptor GRIND

All QSAR analysis was carried out using the program ALMOND 3.2.0 and grid alignment independent descriptors (GRIND). 

The GRID MIFs can also be transformed to alignment independent descriptor (GRIND) aimed to give a distance/interaction profile which has proven to be useful in the description of GYP inhibition, metabolic stability and in the active transporter and recognition area. 

Pastor, M., Cruciani, G., McLay, L, Pickett, S., Glementi, S. GRid-INdependent descriptors (GRIND) a novel class of alignment-independent three-dimensional molecular descriptors. /. Med. Chem. 2000, 43, 3233-3243. 

Pastor M, Cruciani G, McLay I et al. (2000) Grid-independent descriptors (GRIND) A novel class of alignment-independent Three-dimensional molecular descriptors. J Med Chem 43 3233-3243... 

Some alignment-independent descriptors can be derived from a set of MIFs computed by the GRID program. Pastor et al. developed the GRIND approach (59). Briefly, this method involves two steps ... 

GRid-INdependent Descriptors (GRIND) A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors. 

Unlike the classical —> autocorrelation descriptors, only the highest product of interaction energies per distance bin is stored as GRIND descriptor (MACC-2 transform). This difference is responsible for the reversibility of GRIND descriptors. Unlike most of the grid-based methods, GRIND descriptors are also independent of the molecule alignment. 

---