Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Biological or biochemical
Reexamination Certificate
2006-02-28
2006-02-28
Allen, Marianne P. (Department: 1631)
Data processing: measuring, calibrating, or testing
Measurement system in a specific environment
Biological or biochemical
Reexamination Certificate
active
07006921
ABSTRACT:
A computer implemented software method enables the prediction of the pKaof 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 pKais 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 pKafor 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 pKais 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.
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Glen Rober C.
Xing Li
Allen Marianne P.
Weinberger Laurence A.
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