《生命科学》 2009, 21(3): 400-407

应用化学基因组信息预测小分子化合物的潜在生物靶标的理论方法

李 嫣，王任小*

(中国科学院上海有机化学研究所 生命有机化学国家重点实验室，上海200032)

摘　要：摘　要：在后基因组时代，化学基因组技术在药物作用靶点的确认、小分子化合物对通路的作用，以及小分子先导化合物的识别等方面都有着广泛的应用，为新药研发提供了新的技术方法。本文主要介绍了当前几种基于化学基因组信息来预测小分子化合物潜在生物靶标的理论方法(包括化学相似性搜索方法、反向分子对接方法、数据挖掘方法以及生物活性谱图分析方法)，并分析了这些方法的优缺点以及应用前景。
关键词：化学基因组；生物靶标预测；数据挖掘；生物活性谱图

Theoretical approaches to the prediction of the biological targets of small-molecular compounds based on chemogenomic information

Li Yan， Wang Ren-xiao*

(State Key Laboratory of Bioorganic Chemistry， Shanghai Institute of Organic Chemistry， Chinese Academy of Sciences， Shanghai 200032， China)

Abstract: Abstract: In this post-genomic era， chemogenomics can be applied in target elucidation， understanding of the effects of small-molecular compounds on biological pathways， and discovery of novel active compounds. These new techniques collectively play an important role in modern drug discovery. This article reviews the existing theoretical approaches to the prediction of biological targets of small-molecular compounds based on chemogenomic information， including chemical similarity searching， reverse docking， data mining， and bioactivity spectrum， and depicts the strength and shortcomings of these methods as well as their perspectives in the future.
Key words: chemogenomics; target elucidation; data mining; bioactivity spectrum