Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Chemical analysis
Reexamination Certificate
2006-09-19
2006-09-19
Brusca, John S. (Department: 1631)
Data processing: measuring, calibrating, or testing
Measurement system in a specific environment
Chemical analysis
C703S011000, C700S001000
Reexamination Certificate
active
07110888
ABSTRACT:
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 most immediate application of these techniques is to pharmaceutical drug discovery and design.
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Brusca John S.
Fish & Richardson P.C.
OpenEye Scientific Software, Inc.
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