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    Comparison of molecules using field points
    2.
    发明申请
    Comparison of molecules using field points 有权
    使用场点比较分子

    公开(公告)号：US20060129323A1

    公开(公告)日：2006-06-15

    申请号：US10526335

    申请日：2003-08-18

    申请人： Tim Cheeseright ,  Mark Mackey ,  Jeremy Vinter

    发明人： Tim Cheeseright ,  Mark Mackey ,  Jeremy Vinter

    IPC分类号： G06F19/00

    CPC分类号： G06F19/701

    摘要： A method of comparing two conformers in which any score is obtained by determining the field value for molecule A at the coordinates of molecule B's field point. Molecule B's field point does not have to be very close to molecule A's field point to get a good overlay score: it just needs to be in a region where molecule A's field is large. This overcomes a limitation of conventional pseudo-Coulombic scoring in which a low score is achieved when extrema of large extent overlap but have their minimum points widely separated. The method can be applied to molecular mechanics modelling using atom centred charges (ACCs) and extended electron distributions (XEDs) as well as to quantum mechanics models.

    摘要翻译： 比较两种构象异构体的方法，其中通过在分子B的场点的坐标处确定分子A的场值获得任何得分。 分子B的场点不必非常接近分子A的场点，以获得良好的叠加分数：它只需要在分子A的场域较大的区域。 这克服了常规伪库仑评分的局限性，其中在极大程度上重叠但其最小点广泛分开时实现了低分。 该方法可应用于使用原子中心电荷（ACC）和扩展电子分布（XED）以及量子力学模型的分子力学建模。

    Comparison of molecules using field points
    4.
    发明授权
    Comparison of molecules using field points 有权
    使用场点比较分子

    公开(公告)号：US07805257B2

    公开(公告)日：2010-09-28

    申请号：US10526335

    申请日：2003-08-18

    申请人： Tim Cheeseright ,  Mark Denis Mackey ,  Jeremy Gilbert Vinter

    发明人： Tim Cheeseright ,  Mark Denis Mackey ,  Jeremy Gilbert Vinter

    IPC分类号： G01N31/00

    CPC分类号： G06F19/701

    摘要： A method of comparing two conformers in which an overlay score is obtained, comprises providing a set of field points representing field extrema of a first molecule, wherein each field point has a position and a field size value; determining at the position of each of the field points of the first molecule the field of a second molecule to obtain a set of field sample values; and combining the field sample values with the field size values to obtain a score indicative of the field similarity of the first molecule to the second molecule. The method overcomes a limitation of conventional pseudo-Coulombic scoring in which a low score is achieved when extrema of large extent overlap but have their minimum points widely separated. The method can be applied to molecular mechanics modeling using atom centered charges (ACCs) and extended electron distributions (XEDs) as well as to quantum mechanics models.

    摘要翻译： 一种比较获得叠加分数的两个构象异构体的方法，包括提供一组表示第一分子的场极值的场点，其中每个场点具有位置和场尺寸值; 在第一分子的每个场点的位置处确定第二分子的场以获得一组场样本值; 以及将场样本值与场大小值组合以获得指示第一分子与第二分子的场相似性的得分。 该方法克服了常规伪库仑评分的局限性，其中在极大程度上重叠但其最小点广泛分离时实现了低分。 该方法可应用于使用原子中心电荷（ACC）和扩展电子分布（XED）以及量子力学模型的分子力学建模。