Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures
Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures
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DOI：
10.1021/ci034231b
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发表时间：
2004-05-01
期刊：
影响因子：
--
通讯作者：
Wilton, DJ
中科院分区：
文献类型：
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作者：
Hert, J;Willett, P;Wilton, DJ
基于指纹的相似性搜索被广泛用于只有单一生物活性参考结构可用的虚拟筛选。本文回顾了三种不同的方式进行这样的搜索时，多个生物活性参考结构：合并到一个单一的组合指纹的个人指纹;应用数据融合的相似性排名导致个人相似性搜索;和近似的子结构分析。对MDL药物数据报告数据库的扩展搜索表明，融合相似性评分是最有效的一般方法，最好的个体结果来自二进制核判别技术。
Fingerprint-based similarity searching is widely used for virtual screening when only a single bioactive reference structure is available. This paper reviews three distinct ways of carrying out such searches when multiple bioactive reference structures are available: merging the individual fingerprints into a single combined fingerprint; applying data fusion to the similarity rankings resulting from individual similarity searches; and approximations to substructural analysis. Extended searches on the MDL Drug Data Report database suggest that fusing similarity scores is the most effective general approach, with the best individual results coming from the binary kernel discrimination technique.