Ellipsoidal gaussian representations of molecules and...

Details Ellipsoidal gaussian representations of molecules and... Ellipsoidal gaussian representations of molecules and...

G - Physics

06

F

G06F 19/10 (2011.01) G06F 17/10 (2006.01)

Patent

CA 2712083

I describe several techniques for characterizing molecules based on the shapes of their fields. The minimal distance between two molecular fields is used as a shape-based metric, independent of the underlying chemical structure, and a high--dimensional shape space description of the molecules is generated. I then show how these attributes can be used in creating, characterizing, and searching databases of molecules based on field similarity. In particular, they allow searches of a database in sublinear time. Next, I extend the utility of this approach by describing a way to automatically break molecules into a series of fragments by using an ellipsoidal Gaussian decomposition. Not only can these fragments then be analyzed by the shape metric technique described above, but the parameters of the decomposition themselves can also be used to further organize and search databases. The ellipsoidal method can also be used to describe binding or active sites on macromolecules, providing a template for searching for complementary molecules in a database such as I describe. The most immediate application of these techniques is to pharmaceutical drug discovery and design.

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