Visualizing high dimensional descriptors of molecular structures
US6675103B1 · kind B1 · utility
Assignee
Inventor
Key dates
| Filing date | Mar 22, 2000 |
| Grant date | Jan 6, 2004 |
| Priority date | — |
| Expiry date | Mar 22, 2020 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/70
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
The distribution of chemical compounds in high-dimensional molecular descriptor space can be viewed in two dimensions by applying the projection method of this invention. This method has particular usefulness for viewing the relationships of a large number of compounds such as found in a large scale HTS or virtual combinatorial library. After selecting a representative subset of the larger data set of comounds, initially components from the high-dimensional descriptor space are determined by PCA. In order to relax an NLM projection using the PCA components as a start, the stress function is modified to reflect a local horizon beyound which the separation of the compounds is not meaningfully measureable. The resulting two dimensional projections provide a clear insight into the distribution of the chemical compounds in the higher dimensional space.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.