会员体验
专利管家(专利管理)
工作空间(专利管理)
风险监控(情报监控)
数据分析(专利分析)
侵权分析(诉讼无效)
联系我们
交流群
官方交流:
QQ群: 891211   
微信请扫码    >>>
现在联系顾问~
热词
    • 9. 发明申请
    • Method for fragment preparation
    • 片段制备方法
    • US20050222776A1
    • 2005-10-06
    • US10813553
    • 2004-03-31
    • Jennifer LudingtonTed FujimotoFrank Hollinger
    • Jennifer LudingtonTed FujimotoFrank Hollinger
    • G01N33/48G01N33/50G01N33/68G06F19/00
    • G01N33/6803G16B15/00
    • A method for characterizing a molecular fragment to collect data related to the fragment that allows its evaluation for drug discovery purposes. Starting with a two-dimensional model of the fragment, an initial three-dimensional model of the fragment is derived. Conformers of the fragment are identified. The conformers are then clustered, and a representative conformer is selected from each cluster. An ab initio or semi-empirical calculation and analysis is performed on one or more of the selected conformers. Each atom in the selected conformer is then assigned a type. The selected conformer is analyzed to determine if it is structurally symmetric. If so, the three-dimensional model of the fragment is adjusted to reflect the symmetry. The size of the fragment is calculated to allow geometric analysis of how the fragment physically fits with the protein and/or other fragments. The solvation energy of the fragment is calculated. The free energy curve for the fragment is calculated. Derivatization points for the fragment are then determined; a score is then assigned to each derivatization point, reflecting the ease or difficulty in bonding at the derivatization points. The fragment is then assigned a name and categorized. The fragment and its data derived in the above process can then be stored in a database.
    • 用于表征分子片段以收集与该片段相关的数据的方法,其允许其评估药物发现目的。 从片段的二维模型开始,导出片段的初始三维模型。 确定片段的构象。 然后将构象异构体聚集,并从每个聚类中选择代表性构象。 对一个或多个所选构象进行从头或半经验的计算和分析。 然后将所选构象异构体中的每个原子分配一个类型。 分析所选择的构象异构体以确定其是否在结构上对称。 如果是这样,则调整片段的三维模型以反映对称性。 计算片段的大小以允许对片段与蛋白质和/或其他片段物理匹配的几何分析。 计算片段的溶剂化能。 计算片段的自由能曲线。 然后确定片段的衍生点; 然后将分数分配给每个衍生化点,反映在衍生化点处的粘合的容易性或难度。 然后将该片段分配一个名称并进行分类。 然后将上述过程中导出的片段及其数据存储在数据库中。