Willett P
Department of Information Studies, University of Sheffield, Sheffield, S10 2TN, UK.
Curr Opin Biotechnol. 2000 Feb;11(1):85-8. doi: 10.1016/s0958-1669(99)00059-2.
Molecular similarity and molecular diversity techniques lie at the heart of attempts to design structurally diverse combinatorial libraries for the identification of novel bioactive compounds. Recent advances include the development of new types of selection algorithm, the validation of such algorithms, the use of filtering systems to screen out undesirable molecules prior to the design of a library, and the integration of similarity and diversity analysis with other methods for computer-aided molecular design.
分子相似性和分子多样性技术是设计结构多样的组合文库以鉴定新型生物活性化合物的核心方法。近期进展包括新型选择算法的开发、此类算法的验证、在文库设计前使用过滤系统筛选出不良分子，以及将相似性和多样性分析与其他计算机辅助分子设计方法相结合。
