Method of prediction of solubility of chemical compounds

Details Method of prediction of solubility of chemical compounds Method of prediction of solubility of chemical compounds

2006-10-03

2006-10-03

Tsai, Carol S. W. (Department: 2857)

Data processing: measuring, calibrating, or testing

Measurement system in a specific environment

Chemical analysis

C702S022000, C702S031000, C702S032000, C702S179000, C702S183000

Reexamination Certificate

active

07117102

ABSTRACT:
Descriptors of cohesive interactions in the solid state are calculated from a computational model of a solid state, i.e. from a small cluster of copies of the molecule of interest assembled using a molecular mechanics method. A model for predicting solubility is built using the cohesive interaction descriptors along with other descriptors useful for this purpose. Predicted solubility is computed for the compound of interest by computing the same descriptors and applying the solubility model. Explicit modeling of solid state allows to more accurately characterize cohesive interactions in solids, hence, more accurately predict solubility.

REFERENCES:
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patent: 2002/0081232 (2002-06-01), Lewis et al.
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patent: 2005/0069911 (2005-03-01), Lee et al.
U.S. Appl. No. 60/455,955, filed Mar. 20, 2003, Anton Filikov.

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