Cheminformatic Tools for Medicinal Chemists
Cheminformatic Tools for Medicinal Chemists
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DOI：
10.1021/jm100164z
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发表时间：
2010-07-08
影响因子：
7.3
通讯作者：
Hajduk, Philip J.
中科院分区：
文献类型：
--
作者：
Muchmore, Steven W.;Edmunds, Jeremy J.;Hajduk, Philip J.
化学信息学可以被广泛地描述为任何尝试使用化学信息来推断化学结构之间的关系或化学结构的属性。从药物发现的角度来看，化学信息学原理可以应用于从先导化合物发现的最早阶段（例如，化学相似性和库设计）到先导化合物优化（例如，QSAR研究）再到临床前和临床开发（例如，预测毒理学）。化学信息学的普及及其在学术界和制药工业中的应用可以从以下事实中理解，即至少有五种科学期刊几乎专门致力于该领域（The Journal of Chemistry）。
Cheminformatics can be broadly described as any attempt to use chemical information to infer the relationships between or attributes of chemical structures. From a drug discovery perspective, cheminformatic principles can be applied from the earliest stages of lead discovery (eg, chemical similarity and library design) to lead optimization (eg, QSAR studies) through to preclinical and clinical development (eg, predictive toxicology). The popularity of cheminformatics and its use in academia and the pharmaceutical industry can be appreciated from the fact that at least five scientific journals exist almost exclusively dedicated to the field (The Journal of