System, method and computer program product for fast and efficient searching of large chemical libraries
US7416524B1 · kind B1 · utility
Assignee
Inventors
Key dates
| Filing date | Feb 18, 2000 |
| Grant date | Aug 26, 2008 |
| Priority date | — |
| Expiry date | Feb 18, 2020 |
Classification
- Technology area (CPC B)Performing Operations; Transporting
- CPC primaryB01J2219/007
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A system, method, and computer program product for fast and efficient searching of large virtual combinatorial libraries based on a fitness function. According to the method of the present invention, a first set of N reagent combinations are selected, for example, at random, from a virtual combinatorial library. Each reagent combination in the first set is then enumerated to produce a first set of enumerated compounds. M number of compounds of the first set of enumerated compounds are selected based on the fitness function. The M compounds are then deconvoluted into reagents to generate a focused library. Substantially every reagent combination associated with the focused library is enumerated to produce a second set of enumerated compounds. K number of compounds of the second set of enumerated compounds are then selected based on the fitness function. These K compounds represent a near optimal selection of compounds based on the fitness function.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.