Method and apparatus for analysis of molecular combination based on computations of shape complementarity using basis expansions
US7890313B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Oct 14, 2004 |
| Grant date | Feb 15, 2011 |
| Priority date | — |
| Expiry date | Feb 11, 2028 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16B40/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A method and apparatus for analysis of molecular combinations featuring two or more molecular subsets is described. The method computes the shape complementarity of the system utilizing a basis expansion representing molecular shapes of the first and second molecular subsets in a coordinate system. The precomputed sets of translated expansion coefficients for the first molecular subset are first constructed via application of a translation operator to a reference set of expansion coefficients and then stored on a computer recordable medium for later retrieval. Then, a shape complementarity score, representing a correlation of the first and second molecular subsets, is computed via suitable application of rotation operators to both the stored translated expansion coefficients of the first molecular subset and the reference expansion coefficients for the second molecular subset over the sequence of different sampled configurations for the molecular combination.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.