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11 条记录 (耗时 0.018 秒)

    SYSTEM FOR MOLECULAR PACKING CALCULATIONS
    3.
    发明公开
    SYSTEM FOR MOLECULAR PACKING CALCULATIONS 有权
    系统ZUR MOLEKULAREN VERPACKUNG VON BERECHNUNGEN

    公开(公告)号：EP2619700A1

    公开(公告)日：2013-07-31

    申请号：EP11826255.9

    申请日：2011-09-22

    申请人： Zymeworks, Inc.

    发明人： OHRN, Anders

    IPC分类号： G06F19/10 ,  G01N33/68 ,  G06F19/12

    CPC分类号： G16B5/00 ,  G01N33/531 ,  G01N33/68 ,  G01N2500/00 ,  G16B15/00

    摘要： The invention provides a computer implemented method of quantifying the quality of packing for a residue comprising one or more residue atoms in a first protein in a first conformation, the method comprising: (a) calculating one or more close contact potentials based on a distance between the one or more residue atoms and one or more environment atoms, (b) calculating a contact area of the one or more residue atoms that is exposed to the one or more environment atoms and (c) calculating a close contact surface density (CCSD) by dividing the sum of the one or more close contact potentials by the contact area.

    摘要翻译： 本发明提供一种计算机实现的方法，其在第一构象中对包含第一蛋白质中的一个或多个残基原子的残基进行包装质量的量化，所述方法包括：（a）基于第一构象中的距离计算一个或多个紧密接触电位 一个或多个残基原子和一个或多个环境原子，（b）计算暴露于一个或多个环境原子的一个或多个残基原子的接触面积，和（c）计算紧密接触表面密度（CCSD） 通过将一个或多个紧密接触电位的和除以接触面积。

    COMBINED ON-LATTICE/OFF-LATTICE OPTIMIZATION METHOD FOR RIGID BODY DOCKING
    4.
    发明公开
    COMBINED ON-LATTICE/OFF-LATTICE OPTIMIZATION METHOD FOR RIGID BODY DOCKING 审中-公开
    刚体对接相结合网格内部和外部电网优化方法

    公开(公告)号：EP2507733A1

    公开(公告)日：2012-10-10

    申请号：EP10834129.8

    申请日：2010-12-02

    申请人： Zymeworks Inc.

    发明人： OHRN, Anders

    IPC分类号： G06F19/00 ,  G06F19/12 ,  G01N33/53 ,  G01N33/68 ,  C40B30/04 ,  C40B30/02

    CPC分类号： G06F19/701 ,  G06F19/16 ,  G06F19/706

    摘要： The invention provides a method of sampling conformation space for an interacting pair comprising (a) an approaching body characterized by an approaching body quaternion and (b) a central body characterized by a central body quaternion, wherein the interacting pair is characterized by an energy and a center of mass vector, the method comprising: (i) performing a first minimization of the energy by varying the approaching body quaternion through off-lattice transformations and then, sequentially, (ii) performing a first translation of the approaching body toward the central body along the center of mass vector, wherein the translation consists of an on-lattice transformation.

    SYSTEM FOR MOLECULAR PACKING CALCULATIONS
    7.
    发明授权
    SYSTEM FOR MOLECULAR PACKING CALCULATIONS 有权

    公开(公告)号：EP2619700B1

    公开(公告)日：2019-05-08

    申请号：EP11826255.9

    申请日：2011-09-22

    申请人： Zymeworks, Inc.

    发明人： OHRN, Anders

    IPC分类号： G06F19/12 ,  G06F19/10 ,  G01N33/68

    CPC分类号： G16B5/00 ,  G01N33/531 ,  G01N33/68 ,  G01N2500/00 ,  G16B15/00

    摘要： The invention provides a computer implemented method of quantifying the quality of packing for a residue comprising one or more residue atoms in a first protein in a first conformation, the method comprising: (a) calculating one or more close contact potentials based on a distance between the one or more residue atoms and one or more environment atoms, (b) calculating a contact area of the one or more residue atoms that is exposed to the one or more environment atoms and (c) calculating a close contact surface density (CCSD) by dividing the sum of the one or more close contact potentials by the contact area.

    SYSTEMS AND METHODS FOR MAKING TWO DIMENSIONAL GRAPHS OF COMPLEX MOLECULES
    10.
    发明公开
    SYSTEMS AND METHODS FOR MAKING TWO DIMENSIONAL GRAPHS OF COMPLEX MOLECULES 审中-公开
    系统和方法的复杂分子三维图形的生成

    公开(公告)号：EP2828779A1

    公开(公告)日：2015-01-28

    申请号：EP13763804.5

    申请日：2013-03-12

    申请人： Zymeworks Inc.

    发明人： OHRN, Anders ,  MACDONALD, Scott Paul

    IPC分类号： G06F19/00 ,  G06F19/26

    CPC分类号： G06F19/16 ,  G06F17/5009 ,  G06F19/26 ,  G06F19/708

    摘要： Systems and methods for two-dimensional visualization of a molecule, comprising the set of particles {p1, . . . , pN}, are provided. A set of N three-dimensional coordinates {x1, . . . , xN} is obtained, each xi in {x1, . . . , xN} describing a three-dimensional position for a corresponding particle pi in {p1, . . . , pN}. A cost function containing the error in a set of two-dimensional coordinates (c1, . . . , cN), where each Ci in (c1, . . . , cN) corresponds to a three-dimensional coordinate xi in {x1, . . . , xN}, is minimized until an exit condition is achieved. The minimization alters the values of (c1, . . . , cN). A set of physical properties SM is obtained, each Si,j in SM representing a physical property shared by a pair of particles (pi, pj) in {p1, . . . , pN}. Coordinates (c1, . . . , cN) are plotted as nodes of a two-dimensional graph after minimization. A plurality of edges for the graph is plotted. An edge in the plurality of edges connects a coordinate pair (ci, cj) in the graph that corresponds to a pair of particles (pi, pj) in {p1, . . . , pN}. A characteristic of the edge is determined by a physical property si,j in SM for the pair of particles (pi, pj).