公开(公告)号：US5703792A

公开(公告)日：1997-12-30

申请号：US357580

申请日：1994-12-13

申请人： David Chapman

发明人： David Chapman

IPC分类号： C07K1/00 ,  C40B50/02 ,  G06F17/50

CPC分类号： C40B50/02 ,  C07K1/00

摘要： A method and system for selecting molecules or molecular parts for screening. A base set of molecules on which chemical tests are to be performed is defined, and once defined, the base set may be extended by selecting molecules which are determined to maximize the diversity of the extended set. Diversity of a set of molecules is measured by reference to steric, electrostatic, and hydrogen bonding features of the set of 3D conformational shapes which each molecule in the set may take on. Each molecule is assigned a measure of incremental (added) diversity with respect to the base set of molecules on which chemical tests are to be performed. To do this, for each new molecule, a set of conformations is defined, and for each conformation, a measure of dissimilarity from each conformation of those molecules in the base set is defined. The molecule's measure of added diversity is responsive to a closest match between the any conformation of that molecule and any conformation of any molecule already in the base set. This measure of dissimilarity is determined by means of a continuous function minimization technique, such as gradient descent or simulated annealing. The base set may then be extended with the molecule whose measure of added diversity is greatest.

摘要翻译： 用于筛选分子或分子部分的方法和系统。 定义要进行化学测试的基本分子组，一旦定义，可以通过选择被确定为使扩展组的多样性最大化的分子来扩展基组。 一组分子的多样性通过参考集合中每个分子可能承载的三维构象形状集的空间，静电和氢键特征进行测量。 每个分子被赋予相对于要在其上进行化学测试的基本分子组的增量（加入）多样性的量度。 为此，对于每个新分子，定义了一组构象，并且对于每个构象，定义了基团中那些分子的每个构象的不相似性的度量。 分子对附加多样性的测量对该分子的任何构象与已经在基组中的任何分子的任何构象之间的最接近的匹配有反应。 这种不相似性的度量是通过连续函数最小化技术，如梯度下降或模拟退火来确定的。 然后可以用添加多样性度量最大的分子来扩展碱基。

公开(公告)号：USD257549S

公开(公告)日：1980-11-25

申请号：US901926

申请日：1978-05-01

申请人： David Chapman

设计人： David Chapman