The properties of known drugs .1. Molecular frameworks
The properties of known drugs .1. Molecular frameworks
复制标题
DOI：
10.1021/jm9602928
复制
发表时间：
1996-07-19
影响因子：
7.3
通讯作者：
Murcko, MA
中科院分区：
文献类型：
--
作者：
Bemis, GW;Murcko, MA
为了更好地了解药物分子中存在的共同特征，我们使用形状描述方法来分析市售药物的数据库，并准备一份常见药物形状的列表。组织这种结构数据的一种有用的方法是将每个药物分子的原子分组为环、接头、框架和侧链原子。在二维分子结构的基础上（不考虑原子类型、杂化和键序），在分析的5120种化合物中有1179种不同的框架。然而，数据库中一半药物的形状由32个最常见的框架描述。这表明已知药物的形状多样性非常低。在我们的第二种分析方法中，考虑了原子类型，杂化和键序，看到了更多的多样性;在数据库中的5120种化合物中有2506种不同的框架，最常见的42种框架仅占药物的四分之一。我们讨论了这些发现的可能解释，以及它们可能用于指导未来药物发现研究的方式。
In order to better understand the common features present in drug molecules, we use shape description methods to analyze a database of commercially available drugs and prepare a list of common drug shapes. A useful way of organizing this structural data is to group the atoms of each drug molecule into ring, linker, framework, and side chain atoms. On the basis of the two-dimensional molecular structures (without regard to atom type, hybridization; and bond order), there are 1179 different frameworks among the 5120 compounds analyzed. However, the shapes of half of the drugs in the database are described by the 32 most frequently occurring frameworks. This suggests that the diversity of shapes in the set of known drugs is extremely low. In our second method of analysis, in which atom type, hybridization, and bond order are considered, more diversity is seen; there are 2506 different frameworks among the 5120 compounds in the database, and the most frequently occurring 42 frameworks account for only one-fourth of the drugs. We discuss the possible interpretations of these findings and the way they may be used to guide future drug discovery research.