Maldonado Ana G, Doucet J P, Petitjean Michel, Fan Bo-Tao
ITODYS, Université Paris 7--Denis Diderot, CNRS UMR-7086, 1 rue Guy de la Brosse, 75005, Paris, France.
Mol Divers. 2006 Feb;10(1):39-79. doi: 10.1007/s11030-006-8697-1.
This review is dedicated to a survey on molecular similarity and diversity. Key findings reported in recent investigations are selectively highlighted and summarized. Even if this overview is mainly centered in chemoinformatics, applications in other areas (pharmaceutical and medical chemistry, combinatorial chemistry, chemical databases management, etc.) are also introduced. The approaches used to define and describe the concepts of molecular similarity and diversity in the context of chemoinformatics are discussed in the first part of this review. We introduce, in the second and third parts, the descriptions and analyses of different methods and techniques. Finally, current applications and problems are enumerated and discussed in the last part.
本综述致力于对分子相似性和多样性进行调查。近期研究报告中的关键发现被有选择地突出并总结。即使本概述主要集中在化学信息学领域，但也介绍了在其他领域（药物化学和医学化学、组合化学、化学数据库管理等）的应用。本综述的第一部分讨论了在化学信息学背景下用于定义和描述分子相似性和多样性概念的方法。在第二和第三部分中，我们介绍了不同方法和技术的描述与分析。最后，在最后一部分列举并讨论了当前的应用和问题。
