Similarity-based virtual screening using 2D fingerprints
نویسندگان
چکیده
منابع مشابه
Similarity-based virtual screening using 2D fingerprints.
This paper summarizes recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known Tanimoto coefficient remains the method of choice for the computation of fingerprint-based similarity, despite possessing some inherent biases r...
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This chapter reviews the use of molecular fingerprints for chemical similarity searching. The fingerprints encode the presence of 2D substructural fragments in a molecule, and the similarity between a pair of molecules is a function of the number of fragments that they have in common. Although this provides a very simple way of estimating the degree of structural similarity between two molecule...
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BACKGROUND Virtual screening in the form of similarity rankings is often applied in the early drug discovery process to rank and prioritize compounds from a database. This similarity ranking can be achieved with structural similarity measures. However, their general nature can lead to insufficient performance in some application cases. In this paper, we provide a link between ranking-based virt...
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The virtual screening methods and techniques become one of the important and sophisticated ways of drug discovery, and molecules clustering, they are many methods proposed and applied in virtual screening, most of these screening methods used similarity coefficients to quantify the extent to which objects resemble one another. The result of using these similarity coefficients achieves a good re...
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ژورنال
عنوان ژورنال: Drug Discovery Today
سال: 2006
ISSN: 1359-6446
DOI: 10.1016/j.drudis.2006.10.005