A maximum common substructure-based algorithm for searching and predicting drug-like compounds
نویسندگان
چکیده
منابع مشابه
A maximum common substructure-based algorithm for searching and predicting drug-like compounds
MOTIVATION The prediction of biologically active compounds is of great importance for high-throughput screening (HTS) approaches in drug discovery and chemical genomics. Many computational methods in this area focus on measuring the structural similarities between chemical structures. However, traditional similarity measures are often too rigid or consider only global similarities between struc...
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Data fusion has been shown to work very well when applied to fingerprint-based similarity searching, yet little is known of its application to maximum common substructure (MCS)-based similarity searching. Two similarity search applications of the MCS will be focused on here. Typically, the number of bonds in the MCS, as well as the bonds in the two molecules being compared, are used in a simila...
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Maximum common substructure (MCS) algorithms rank among the most sensitive and accurate methods for measuring structural similarities among small molecules. This utility is critical for many research areas in drug discovery and chemical genomics. The MCS problem is a graph-based similarity concept that is defined as the largest substructure (sub-graph) shared among two compounds (Cao et al., 20...
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MOTIVATION The ability to accurately measure structural similarities among small molecules is important for many analysis routines in drug discovery and chemical genomics. Algorithms used for this purpose include fragment-based fingerprint and graph-based maximum common substructure (MCS) methods. MCS approaches provide one of the most accurate similarity measures. However, their rigid matching...
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The maximum common substructure (MCS) problem is of great importance in multiple aspects of chemoinformatics. It has diverse applications ranging from lead prediction to automated reaction mapping and visual alignment of similar compounds. Many different algorithms have been developed [1], both exact and approximate. Since the MCS problem is NP-complete, the strict time constraints of most appl...
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ژورنال
عنوان ژورنال: Bioinformatics
سال: 2008
ISSN: 1460-2059,1367-4803
DOI: 10.1093/bioinformatics/btn186