Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Chemical analysis
Patent
1996-09-26
1998-12-29
Kemper, Melanie
Data processing: measuring, calibrating, or testing
Measurement system in a specific environment
Chemical analysis
364578, G06F 1900
Patent
active
058549927
ABSTRACT:
A system and method for providing improved de novo structure-based drug design that include a method for more accurately predicting binding free energy. The system and method use a coarse-graining model with corresponding knowledge-based potential data to grow candidate molecules or ligands. In light of the present inventions using the coarse-graining model, the novel growth method of the present invention uses a metropolis Monte Carlo selection process which result in a low energy structure that is not necessarily the lowest energy structure, yet a better candidate can result.
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DeWitte Robert S.
Shakhnovich Eugene I.
Kemper Melanie
President and Fellows of Harvard College
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