Method for characterizing and analyzing 3-D shapes of molecules utilizing steric multiplets
US7212951B1 · kind B1 · utility
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Key dates
| Filing date | Aug 25, 2004 |
| Grant date | May 1, 2007 |
| Priority date | — |
| Expiry date | Aug 25, 2024 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/50
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
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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