PATTY - A PROGRAMMABLE ATOM TYPER AND LANGUAGE FOR AUTOMATIC CLASSIFICATION OF ATOMS IN MOLECULAR DATABASES
PATTY - A PROGRAMMABLE ATOM TYPER AND LANGUAGE FOR AUTOMATIC CLASSIFICATION OF ATOMS IN MOLECULAR DATABASES
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DOI：
10.1021/ci00015a015
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发表时间：
1993-09-01
期刊：
影响因子：
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通讯作者：
SHERIDAN, RP
中科院分区：
文献类型：
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作者：
BUSH, BL;SHERIDAN, RP
PATTY(可编程原子类型)是一种根据分子的原子和键的连接表为其分配“原子类型”的算法。其操作完全由用户创建的规则文件控制。每条规则都包含一个‘’模式‘’，这是一类可能包含分支或环的化学子结构的线性表示法的描述。规则有两种：一种是定义要在后续规则中使用的属性，另一种是分配最终的原子类型。作为一个例子，我们提出了根据原子的物理性质(例如阳离子、氢键给体、疏水原子)将原子分为七大类的规则。这种分类已经应用于药物类化合物的三维模式的大型数据库中。Patty速度非常快，可以在各种硬件平台上运行。
PATTY (Programmable ATom TYper) is an algorithm for assigning ''atom types'' to a molecule based on its connection table of atoms and bonds. Its operation is controlled entirely by a rules file created by the user. Each rule contains a ''pattern'', a description in linear notation of a class of chemical substructures which may contain branches or rings. Rules are of two sorts: those which define properties to be used in subsequent rules and those which assign the final atom types. As an example, we present rules for classifying atoms into seven broad types based on their physical properties (e.g. cation, H-bond donor, hydrophobe). This classification has been applied to large databases of three-dimensional modes of druglike compounds. PATTY is very rapid and operates on a variety of hardware platforms.