Agrafiotis D K, Myslik J C, Salemme F R
3-Dimensional Pharmaceuticals, Inc., Exton, PA 19341, USA.
Mol Divers. 1998;4(1):1-22. doi: 10.1023/a:1009636310640.
Rapid advances in synthetic and screening technology have recently enabled the simultaneous synthesis and biological evaluation of large chemical libraries containing hundreds to tens of thousands of compounds, using molecular diversity as a means to design and prioritize experiments. This paper reviews some of the most important computational work in the field of diversity profiling and combinatorial library design, with particular emphasis on methodology and applications. It is divided into four sections that address issues related to molecular representation, dimensionality reduction, compound selection, and visualization.
合成与筛选技术的飞速发展最近使得能够同时合成和生物学评估包含数百至数万种化合物的大型化学文库，利用分子多样性作为设计实验和确定实验优先级的手段。本文综述了多样性分析和组合文库设计领域一些最重要的计算工作，特别强调方法和应用。它分为四个部分，分别讨论与分子表示、降维、化合物选择和可视化相关的问题。
