Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Biological or biochemical
Reexamination Certificate
2004-02-17
2010-11-02
Zhou, Shubo (Joe) (Department: 1631)
Data processing: measuring, calibrating, or testing
Measurement system in a specific environment
Biological or biochemical
C702S019000, C435S006120
Reexamination Certificate
active
07826979
ABSTRACT:
Computer-based methods for modeling complex formation between a query ligand and a target macromolecule are described herein. The methods can include, for example, providing a structural model of a query ligand and a structural model of a target macromolecule; identifying a substructure of the query ligand; identifying comparison ligands in a set of 3-D structural models that each share an identical substructure with the query ligand, wherein each 3-D structural model comprises a comparison ligand and a comparison macromolecule, and wherein the comparison macromolecule has structural features homologous to the target macromolecule; mapping spatial relationships between the substructure atoms of the query ligand and the comparison ligand such that corresponding atoms are identified; assigning atomic coordinates to the corresponding atoms of the query ligand; and generating one or more output models, each model comprising a 3-D structural model of the query ligand substructure and the target macromolecule. Related articles and apparatuses are also described.
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Bemis Guy
Caron Paul
Hare Brian
Walters W. Patrick
DiVerdi Michael J.
Vertex Pharmaceuticals Incorporated
Zhou Shubo (Joe)
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