Further method of creating and rapidly searching a virtual library of potential molecules using validated molecular structural descriptors
US6240374A · kind A · utility
Assignee
Inventors
Key dates
| Filing date | Jul 20, 1997 |
| Grant date | May 29, 2001 |
| Priority date | — |
| Expiry date | Jul 20, 2017 |
Classification
- Technology area (CPC Y)Emerging Cross-Sectional Technologies
- CPC primaryY10S707/99943
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
The problem of how to select out of a large chemically accessible universe molecules representative of the diversity of that universe is resolved by the discovery of a method to validate molecular structural descriptors. Using the validated descriptors, optimally diverse subsets can be selected. In addition, from the universe, molecules with characteristics similar to a selected molecule can be identified. The validated descriptors also enable the generation of a huge virtual library of potential product molecules which could be formed by combinatorial arrangement of structural variations and cores. In this virtual library it is possible to search billions of possible product compounds in relatively short time frames.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.