Computer aided ligand-based and receptor-based drug design utilizing molecular shape and electrostatic complementarity
US8200439B2 · kind B2 · utility
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3Claims
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Key dates
| Filing date | Oct 14, 2010 |
| Grant date | Jun 12, 2012 |
| Priority date | — |
| Expiry date | Oct 14, 2030 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/50
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Methods related to the generation of shape signatures representing molecular shape, and using shape signatures in both ligand-based and receptor-based molecular design. Ray-tracing is used to explore the volume interior to a ligand, or the space exterior to a receptor site. Shape signatures are then probability distributions derived from the ray-traces. Shape signatures provide condensed descriptors of shape properties readily compared to each other to test for shape similarity or complementarity.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.