Method for accurately estimating pKa of molecules using atom type definitions and partial least squares
US7006921B1 · kind B1 · utility
Inventors
Key dates
| Filing date | Jul 26, 2000 |
| Grant date | Feb 28, 2006 |
| Priority date | — |
| Expiry date | Jul 26, 2020 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/30
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
A computer implemented software method enables the prediction of the pKa of an arbitrary molecule based upon a knowledge of the molecular structure of that molecule and a statistical analysis of the molecular structures of a group of molecules (training set) for which the pKa is known. Hierarchical atom connectivity trees are constructed for the training set and the various atoms types identified in each molecule are associated in a bit string for that molecule and also associated with the experimentally determined pKa for that molecule. PLS analysis of the training set data yields coefficients associated with each atom type represented in the bit strings. A hierarchical atom connectivity tree may then be constructed for the molecule of interest. The predicted pKa is determined by multiplying the number of occurrences of each atom type in the molecule of interest by the PLS coefficient determined for that atom type and summing the resulting multiplications.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.