Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures
نویسندگان
چکیده
منابع مشابه
Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures.
This paper reports a detailed comparison of a range of different types of 2D fingerprints when used for similarity-based virtual screening with multiple reference structures. Experiments with the MDL Drug Data Report database demonstrate the effectiveness of fingerprints that encode circular substructure descriptors generated using the Morgan algorithm. These fingerprints are notably more effec...
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ژورنال
عنوان ژورنال: Organic & Biomolecular Chemistry
سال: 2004
ISSN: 1477-0520,1477-0539
DOI: 10.1039/b409865j