Property distributions: Differences between drugs, natural products, and molecules from combinatorial chemistry
Property distributions: Differences between drugs, natural products, and molecules from combinatorial chemistry
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DOI：
10.1021/ci0200467
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发表时间：
2003-01-01
期刊：
影响因子：
--
通讯作者：
Schmidt, JM
中科院分区：
文献类型：
--
作者：
Feher, M;Schmidt, JM
三种不同化合物类之间的差异。天然产品。研究了来自组合合成的分子和药物分子。天然化合物和组合化合物之间的主要结构差异主要源于为了使组合合成更有效而引入的性质。这些包括手性中心的数量。芳环的普遍性、复杂环系统的引入、分子的饱和度以及不同杂原子的数量和比例。由于药物分子来源于天然和合成来源，它们覆盖了天然和组合化合物性质空间的联合区域。一个PCA为基础的计划，区分三类化合物。有人建议，通过模仿某些分布特性的天然化合物，组合产品可能会作出实质上更多样化，并具有更大的生物相关性。
The differences between three different compound classes. natural products. molecules from combinatorial synthesis, and drug molecules, were investigated. The major structural differences between natural and combinatorial compounds originate mainly from properties introduced to make combinatorial synthesis more efficient. These include the number of chiral centers. the prevalence of aromatic rings, the introduction of complex ring systems, and the degree of the saturation of the molecule as well as the number and ratios of, different heteroatoms. As drug molecules derive from both natural and synthetic sources, they cover a joint area in property space of natural and combinatorial compounds. A PCA-based scheme is presented that differentiates the three classes of compounds. It is suggested that by mimicking certain distribution properties of natural compounds, combinatorial products might be made that are substantially more diverse and have greater biological relevance.