System, method and computer program product for identifying chemical compounds having desired properties
US6421612B1 · kind B1 · utility
Assignee
Inventors
Key dates
| Filing date | Nov 4, 1997 |
| Grant date | Jul 16, 2002 |
| Priority date | — |
| Expiry date | Nov 4, 2017 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/80
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
An automatic, partially automatic, and/or manual iterative system, method and/or computer program product for generating chemical entities having desired or specified physical, chemical, functional, and/or bioactive properties. The present invention identifies a set of compounds for analysis; collects, acquires or synthesizes the identified compounds; analyzes the compounds to determine one or more physical, chemical and/or bioactive properties (structure-property data); and uses the structure-property data to identify another set of compounds for analysis in the next iteration. An Experiment Planner generates Selection Criteria and/or one or more Objective Functions for use by a Selector. The Selector searches the Compound Library to identify a subset of compounds (a Directed Diversity Library) that maximizes or minimizes the Objective Functions. The compounds listed in the Directed Diversity Library are then collected, acquired or synthesized, and are analyzed to evaluate their properties of interest. In one embodiment, when a compound in a Directed Diversity Library is available in a Chemical Inventory, the compound is retrieved from the Chemical Inventory instead of re-synthesi…
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.