Clark Alex M, Labute Paul
Chemical Computing Group, Inc., 1010 Sherbrooke Street West, Suite 910, Montreal, Quebec, Canada H3A 2R7.
J Med Chem. 2009 Jan 22;52(2):469-83. doi: 10.1021/jm801098a.
A method is presented for the detection and analysis of multiple common scaffolds for small collections of pharmaceutically relevant molecules that share a set of common structural motifs. The input consists of the molecules themselves, possibly some of the scaffolds, and possibly information about the relation between the substitution points of these scaffolds. Three new algorithms are presented: multiple scaffold detection, common scaffold alignment, and scaffold substructure assignment. Each of these steps is relevant for cases when either none, some, or all information about the common scaffolds and their substitution patterns is available. Each of these problems must be solved in an optimal way in order to produce useful structure-activity correlations. The output consists of a collection of scaffolds, a common numbering system, and a unique mapping of each molecule to a single scaffold substructure. This information can then be used to produce data for structure-activity analysis of medicinal chemistry project databases.
本文提出了一种用于检测和分析具有一组共同结构基序的少量药学相关分子的多种常见支架的方法。输入包括分子本身、可能的一些支架以及这些支架取代点之间关系的可能信息。提出了三种新算法：多支架检测、共同支架比对和支架子结构分配。当关于共同支架及其取代模式的信息全部、部分或没有可用时，这些步骤中的每一步都与相应情况相关。为了产生有用的构效关系，这些问题中的每一个都必须以最佳方式解决。输出包括一组支架、一个共同的编号系统以及每个分子到单个支架子结构的唯一映射。然后，这些信息可用于生成药物化学项目数据库构效分析的数据。
