VolSurf/GRIND descriptor

Another modification of the VolSurf approach to analyze molecular interaction fields was described by Pastor et al. (2000). The same information previously been used to compute VolSurf descriptors now served to compute GRIND descriptors. In contrast to VolSurf, these descriptors capture information about pharmacophoric groups and their distances within individual molecules. These descriptors represent favorable interaction energy regions where groups... 

G-WHIM descriptors GRIND descriptors VolSurf descriptors... 

Still based on molecular interaction fields, several other methods were successively proposed and, among them, there were Comparative Molecular Similarity Indices Analysis (CoMSIA) ]Klebe, Abraham et al, 1994], Compass method ]Jain, Koile et al, 1994], G-WHIM descriptors ]Todeschini, Moro et al, 1997], Voronoi field analysis [Chuman, Karasawa et al, 1998], VolSurf descriptors ]Crudani, Pastor et al, 2000], and GRIND descriptors ]Pastor, Cruciani et al, 2000]. 

VolSurf descriptors, such as G-WHIM and GRIND, encode information present in molecular interactionfields (MIF) calculated by the GRID force field parametrization [Grivori, Gruciani et al, 2000 Crudani, Grivori et al, 2000 Grudani, Pastor et al, 2000 Mannhold, Berellini et al, 2006]. 

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