Characteristics of known drug space. Natural products, their derivatives and synthetic drugs
Characteristics of known drug space. Natural products, their derivatives and synthetic drugs
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DOI：
10.1016/j.ejmech.2010.09.018
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发表时间：
2010-12-01
影响因子：
6.7
通讯作者：
Reynisson, Johannes
中科院分区：
文献类型：
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作者：
Bade, Richard;Chan, Ho-Fung;Reynisson, Johannes
分析了已知药物空间（KDS）中天然产物及其衍生物的出现情况。一个包含1000种已上市药物的数据库被汇编。据发现，市场上10%的药物是天然产物，29%是其衍生物（半合成物），其余（61%）具有合成来源。在天然产物及其衍生物中，多环药物最多，占21%，其次是简单药物（16%）和类固醇（15%）。在分子描述符方面，天然产物的统计平均值和标准偏差大于合成产物。发现KDS相对于药物样化学品在化学空间中占据更大的体积，即，KDS完全包含药物样化学空间，分子量参数
Known drug space (KDS) was analysed for the occurrence of natural products and their derivatives. A database of 1000 marketed drugs was compiled. It was found that 10% of the drugs on the market are unaltered natural products, 29% are their derivatives (semi-synthetics) and the rest (61%) have a synthetic origin. Of the natural products, and their derivatives, polycyclic drugs were the most abundant at 21% followed by simple drugs (16%) and steroids (15%). In regard to the molecular descriptors the natural products had larger statistical means and standard deviations than their synthetic counterparts. It was found that KDS occupies a larger volume in chemical space with respect to drug-like chemicals, i.e., KDS fully encompasses drug-like chemical space with the parameters of molecular weight