Method for selecting an optimally diverse library of small molecules based on validated molecular structural descriptors
US7184893B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Feb 5, 2001 |
| Grant date | Feb 27, 2007 |
| Priority date | — |
| Expiry date | Jan 14, 2022 |
Classification
- Technology area (CPC Y)Emerging Cross-Sectional Technologies
- CPC primaryY10S707/99943
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
The use for biological screening purposes of a subset (library) of a large combinatorially accessible chemical universe increases the efficiency of the screening process only if the subset contains members representative of the total diversity of the universe. In order to insure inclusion in the subset of molecules representing the total diversity of the universe under consideration, valid molecular descriptors which quantitatively reflect the diversity of the molecules in the universe are required. A unique validation method is used to examine both a new three dimensional steric metric and some prior art metrics. With this method, the relative usefulness/validity of individual metrics can be ascertained from their application to randomly selected literature data sets. By the appropriate application of validated metrics, the method of this invention selects a subset of a combinatorial accessible chemical universe such that the molecules of the subset are representative of all the diversity present in the universe and yet do not contain multiple members which represent the same diversity (oversample). The use of the neighborhood definition of a validated metric may also be used to c…
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