Random molecular substructures as fragment-type descriptors
نویسندگان
چکیده
منابع مشابه
Random molecular substructures as fragment-type descriptors
A novel approach for analysis of structure-activity relationships for sets of active compounds is reported. Molecular similarity relationships are analyzed among compounds with related biological activity based on the evaluation of randomly generated fragment populations. Fragments are randomly generated by iterative bond deletion in molecular graphs and hence depart from those obtained by well...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2010
ISSN: 1758-2946
DOI: 10.1186/1758-2946-2-s1-o12