System and method for aqueous solubility prediction
US6957151B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Jul 12, 2002 |
| Grant date | Oct 18, 2005 |
| Priority date | — |
| Expiry date | Aug 24, 2023 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/70
- WIPO fieldMeasurement
- WIPO sectorInstruments
Abstract
The present teachings describe a solubility prediction approach that is based, in part, upon quantitative-structure property relationships (QSPR). In various embodiments, the solubility prediction methodology comprises identifying a reduced descriptor set from which a solubility equation is derived. The descriptors used in the solubility equation are based upon simplified structural and molecular features which facilitate researcher understanding and solubility model refinement. Moreover, the present teachings provide solubility prediction relationships that may be used to rapidly screen large libraries or collections of compounds.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.