Ensemble distance geometry

Ensemble Distance Geometry, Ensemble Molecular Dynamics and Genetic Algorithms... 

A variant of distance geometry called ensemble distance geometry [Sheridan et al. 1986] can be used to simultaneously derive a set of conformations with a previously defined set of pharmacophoric groups overlaid. Ensemble distance geometry uses the same steps as... 

Distance matrix used in ensemble distance geometry. There are Ni atoms in the first molecule, N2 in the and so on. 

The ensemble distance geometry pharmacophore modeling approach of Sheridan et al. (145) provides the most direct and efficient method for... 

Figure 12 Nicotinic receptor agonists (-)-cytisine and (-)-mus-carone used (along with two others, not shown) to generate a three-dimensional model of the nicotinic receptor with ensemble distance geometry.

Figure 2. Nicotinic 3-D pharmacophore query based on the ensemble distance geometry derived model of Dixon et alP...

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