Snarey M, Terrett N K, Willett P, Wilton D J
Pfizer Central Research, Sandwich, Kent, United Kingdom.
J Mol Graph Model. 1997 Dec;15(6):372-85. doi: 10.1016/s1093-3263(98)00008-4.
Dissimilarity-based compound selection has been suggested as an effective method for selecting structurally diverse subsets of chemical databases. This article reports a comparison of several maximum-dissimilarity and sphere-exclusion algorithms for dissimilarity-based selection. The effectiveness of the algorithms is quantified by the numbers of biological activity classes identified in subsets selected from the World Drugs Index database, and by the numbers of active compounds identified in feedback searches of this database. The experiments demonstrate the general effectiveness and efficiency of the MaxMin algorithm.
基于差异的化合物选择已被认为是一种从化学数据库中选择结构多样子集的有效方法。本文报告了几种用于基于差异选择的最大差异和球排除算法的比较。通过从世界药物索引数据库中选择的子集中识别出的生物活性类别数量，以及通过对该数据库的反馈搜索中识别出的活性化合物数量，对算法的有效性进行了量化。实验证明了最大最小算法的总体有效性和效率。
