Maximum Common Substructure-Based Data Fusion in Similarity Searching
نویسندگان
چکیده
منابع مشابه
Maximum Common Substructure-Based Data Fusion in Similarity Searching
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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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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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 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...
متن کاملA structural hierarchy matching approach for molecular similarity/substructure searching.
An approach for molecular similarity/substructure searching based on structural hierarchy matching is proposed. In this approach, small molecules are divided into two categories, acyclic and cyclic forms. The latter are further divided into three structural hierarchies, namely, framework, complicated-, and mono-rings. During searching, the similarity coefficients of a structural query and each ...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2015
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci5005702