J Mol Graph. 1992 Sep;10(3):174-7, 163.

Finding and filling protein cavities using cellular logic operations.

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ICI Agrochemicals, Jealott's Hill Research Station, Bracknell, Berkshire, UK.

Abstract

A method for solid-filling protein cavities is presented. The method uses a pattern-recognition technique based on cellular logic operations to distinguish between convex and concave regions of a protein. In doing this it solid fills protein cavities and automatically defines a boundary between cavity and exterior free space. The operations used to fill the cavities also can be used to process the filler to filter out small-scale features. So far the main use of the method has been in visualizing protein active sites for docking. The method can be used to find cavities of a given size range and could be used to find novel protein binding sites.

PMID:: 1467333; [PubMed - indexed for MEDLINE]

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Cytochrome P-450 Enzyme System

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