Method for characterizing and analyzing 3-D shapes of...

Details Method for characterizing and analyzing 3-D shapes of... Method for characterizing and analyzing 3-D shapes of...

2007-04-30

2009-08-25

Tsai, Carol S (Department: 2857)

Data processing: measuring, calibrating, or testing

Measurement system in a specific environment

Chemical analysis

C702S019000, C702S022000, C702S023000, C702S150000, C702S153000, C702S152000, C703S011000

Reexamination Certificate

active

07580799

ABSTRACT:
Steric features inherent in the three dimensional disposition of atoms in molecules can be represented as multiplets using a defined set of steric descriptors. The resulting multiplets can be encoded in a compressed form of bitstring known as a bitmap. Such bitmaps can be generated in compressed form and used to compare individual conformers or ensembles of conformers of molecules to each other without decompression. Such comparisons are useful in molecular similarity analysis, in molecular diversity analysis, in database searching, and in conformational analysis.

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