公开(公告)号：US06727100B1

公开(公告)日：2004-04-27

申请号：US09693731

申请日：2000-10-20

申请人： Daniel Vitt ,  Stefan Busemann ,  Ulrich Dauer

发明人： Daniel Vitt ,  Stefan Busemann ,  Ulrich Dauer

IPC分类号： G06F1900

CPC分类号： G06F19/704 ,  C40B50/02 ,  G06F19/707

摘要： A method of identifying candidate molecules expected to be biologically active comprises the following steps: Creating a set consisting of different molecules; to each of said molecules of said set, assigning a descriptor representing a predetermined number of molecular properties; mapping said set of molecules onto points of a two-dimensional grid with regard to a predetermined similarity relation of the respective assigned descriptors such that the grid distance between grid points of two molecules is a measure for the similarity of said two molecule descriptors; forming a three-dimensional surface over said grid of molecules, said surface representing the distribution of biological activity of the molecules on the grid approximatively according to a predetermined quality criterion; selecting from said three-dimensional surface candidate molecules satisfying a predetermined criterion with respect to their biological activity.

摘要翻译： 鉴定预期具有生物活性的候选分子的方法包括以下步骤：创建由不同分子组成的组; 分配给所述组的所述分子，分配表示预定数量的分子性质的描述符; 将所述分子集合相对于各个分配的描述符的预定相似关系映射到二维网格的点，使得两个分子的网格点之间的网格距离是所述两个分子描述符的相似性的量度; 在所述分子网格上形成三维表面，所述表面根据预定质量标准近似表示网格上分子的生物活性分布; 从相对于其生物活性满足预定标准的所述三维表面候选分子进行选择。