Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors
نویسندگان
چکیده
منابع مشابه
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors
Proteins interact with other molecules, e.g. ligands or other proteins, in specific binding sites. Key factors for these interactions are the shape, size, and buriedness of the binding site, as well as its physicochemical composition. Since all these properties usually significantly vary among different proteins, up to now there is no standard definition what constitutes a binding site [1]. Thu...
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Analyzing protein binding sites provides detailed insights into the biological processes proteins are involved in, e.g., into drug-target interactions, and so is of crucial importance in drug discovery. Herein, we present novel alignment-independent binding site descriptors based on DrugScore potential fields. The potential fields are transformed to a set of information-rich descriptors using a...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2012
ISSN: 1758-2946
DOI: 10.1186/1758-2946-4-s1-p28