Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17
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DOI：
10.1021/ci300415d
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发表时间：
2012-11-01
影响因子：
5.6
通讯作者：
Reymond, Jean-Louis
中科院分区：
文献类型：
--
作者：
Ruddigkeit, Lars;van Deursen, Ruud;Reymond, Jean-Louis
药物分子由几十个原子通过共价键连接而成。总共可能有多少这样的分子，它们的结构是什么？这个问题是迫切感兴趣的：医学。化学，以帮助解决药物效力，选择性和毒性的问题，并通过指向新的分子系列来降低损耗率。为了更好地定义未知的化学空间，我们列举了1664亿个分子，这些分子由多达17个C、N、O、S和卤素原子组成，构成了化学宇宙。数据库GDB-17，涵盖了包含许多药物和典型的先导化合物的大小范围。GDB-17含有数百万种已知药物的异构体。包括类似物：高度，形状：与母体药物相似。与PubChem中的已知分子相比，GDB-17分子更富含非芳族杂环、季中心和立体异构体，密集地填充形状空间中的第三维，并代表更多的支架类型。
Drug, molecules consist of a few tens of atoms connected by covalent bonds. Haw many such molecules are possible in total and what is their structure? This question is of pressing interest in: medicinal. chemistry to help solve the problems of drug potency, selectivity, and toxicity and reduce attrition rates by pointing to new molecular series. To better define the unknown chemical space, we have enumerated 166.4 billion molecules of up to 17 atoms of C, N, O, S, and halogens forming the Chemical-universe. database GDB-17, covering a size range containing many drugs and typical for lead compounds. GDB-17 contains Millions of isomers of known drugs,. including analogs: with high, shape : similarity to the parent drug. Compared to known molecules in PubChem, GDB-17 molecules are much richer in nonaromatic hetero- cycles, quaternary centers, and stereoisomers, densely populate the third dimension in shape space and represent many more scaffold types.