Method and apparatus for analysis of molecular configurations and combinations
US8036867B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Oct 14, 2004 |
| Grant date | Oct 11, 2011 |
| Priority date | — |
| Expiry date | Dec 4, 2026 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/30
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Computing units are determined for performing molecular docking calculations in parallel with the number of computing units and the width of the data paths allocated by relative complexity of operations. Data can be expected to arrive at downstream computing units as it is needed, leading to higher utilization of computing units. Computing units are hardware components that are specific to a calculation performed. For molecular docking calculations, functions of molecular subsets or of combinations of molecular subsets are calculated. Determinations include fit between molecular subsets, affinity or energy of “fit” between molecular subsets, etc. Affinity might include inter-atomic energy, bond energy, energy of atoms immersed in a field, etc. The calculations could be used to simulate and/or estimate likelihoods of molecular interactions.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.