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    • 2. 发明公开
    • METHOD, COMPUTER PROGRAM, VIDEO GAME AND SYSTEM FOR OPTIMIZING A MOLECULE FOR MEDICAL APPLICATIONS
    • EP3332341A1
    • 2018-06-13
    • EP16745734.0
    • 2016-07-29
    • Molomics Biotech, S.L.
    • CINCILLA, GiovanniMASONI, SimoneBLOBEL, Jascha Urs
    • G06F19/00
    • G06F19/706G06F3/04845G06F19/704G06F19/708
    • The invention relates to a method, a computer program a system, a video game system and a video game for designing a molecule for medical applications by optimization of an associated drug score (101) of the molecule, comprising the steps of: a) providing a computer-readable representation of a selected molecule (100) and a drug score (101) associated to the selected molecule (100), b) determining (201) a first moiety (110) of the selected molecule (100) and a second moiety (120) of the selected molecule (100), wherein the selected molecule (100) consists of the first moiety (110) and second moiety (120), c) determining (202) a first moiety pharmacophore (130), wherein the first moiety (110) of the selected molecule (100) fits to the first moiety pharmacophore (130), d) providing (203) a graphical user interface (150), e) displaying (204) a graphical representation of a selected part (131) of the first moiety pharmacophore (130) on the graphical user interface (150), f) determining a starting point (160) on the graphical user interface (150) in relation to the graphical representation of the selected part (131) of the first moiety pharmacophore (130), g) from the starting point (160), arranging or rearranging graphical representations of molecular building blocks (170) on the graphical user interface (150), wherein the graphical representations of the molecular building blocks (170) are interconnected and form a graphical representation of a modified first moiety of a molecule (180), h) assigning (207) the graphical representation of the modified first moiety of the molecule (180) to a modified first moiety (111) of the selected molecule (100), i) determining (208) a modified molecule (190) consisting of the modified first moiety (111) and the second moiety (120) of the selected molecule (100), j) estimating (209) the associated drug score (101) for the modified molecule (190), k) disclosing (210) the associated drug score (101) of the modified molecule (190).
    • 5. 发明公开
    • METHOD, COMPUTER PROGRAM, VIDEO GAME AND SYSTEM FOR OPTIMIZING A MOLECULE FOR MEDICAL APPLICATIONS
    • 方法,计算机程序,游戏机和系统优化分子医药应用
    • EP3128451A1
    • 2017-02-08
    • EP15200519.5
    • 2015-12-16
    • Molomics Biotech, S.L.
    • CINCILLA, GiovanniMASONI, SimoneBLOBEL, Jascha Urs
    • G06F19/00
    • G06F19/706G06F19/704G06F19/708
    • The invention relates to a method, a computer program a system, a video game system and a video game for designing a molecule for medical applications by optimization of an associated drug score (101) of the molecule, comprising the steps of:
      a) providing a computer-readable representation of a selected molecule (100) and a drug score (101) associated to the selected molecule (100),
      b) determining (201) a first moiety (110) of the selected molecule (100) and a second moiety (120) of the selected molecule (100), wherein the selected molecule (100) consists of the first moiety (110) and second moiety (120),
      c) determining (202) a first moiety pharmacophore (130), wherein the first moiety (110) of the selected molecule (100) fits to the first moiety pharmacophore (130),
      d) providing (203) a graphical user interface (150),
      e) displaying (204) a graphical representation of a selected part (131) of the first moiety pharmacophore (130) on the graphical user interface (150),
      f) determining a starting point (160) on the graphical user interface (150) in relation to the graphical representation of the selected part (131) of the first moiety pharmacophore (130),
      g) from the starting point (160), arranging or rearranging graphical representations of molecular building blocks (170) on the graphical user interface (150), wherein the graphical representations of the molecular building blocks (170) are interconnected and form a graphical representation of a modified first moiety of a molecule (180),
      h) assigning (207) the graphical representation of the modified first moiety of the molecule (180) to a modified first moiety (111) of the selected molecule (100),
      i) determining (208) a modified molecule (190) consisting of the modified first moiety (111) and the second moiety (120) of the selected molecule (100),
      j) estimating (209) the associated drug score (101) for the modified molecule (190),
      k) disclosing (210) the associated drug score (101) of the modified molecule (190).
    • 本发明涉及一种方法,一种计算机程序的系统中,视频游戏系统和在视频游戏通过该分子的一个相关联的药物的分数(101)的优化设计用于医疗应用的分子,其包括以下步骤:a)提供 关联于所选择的分子(100)和一个第二的所选分子(100),b)中确定的开采(201)的第一部分(110)所选择的分子的计算机可读表示(100)和药物的分数(101) 所选择的分子(100),的部分(120),其中所选择的分子与第一部分(110)和第二部分(120)的(100)besteht,c)确定(202)第一部分药效(130),其中,所述 所选择的分子(100)的第一部分(110)配合到所述第一部分药效(130),d)提供(203)的图形用户界面(150),e)显示(204)的选定部分的图形表示( 131)所述第一部分药效(130)的图形用户界面(150)中,f)确定的采矿上的 在关系tarting图形用户界面(150)上点(160)到从起点(160)所述第一部分药效(130)中,g)的选定部分(131)的图形表示,安排或重新排列图形表示 所述图形用户界面上的分子结构单元(170)的(150)worin分子构建块(170)相互连接的图形表示并形成分子(180)中,h)的修改的第一部分的图形表示分配 (207)的分子(180)的修改后的第一部分的图形表示到所选择的分子(100)的修改后的第一部分(111),i)的确定性开采(208)经修饰的分子(190),其由经修改的第一的 部分(111)和所选择的分子(100)中,j)估计(209)相关联的药物的分数(101)的用于修饰分子(190)中,k)披露(210)相关联的药物得分第二部分(120) 修饰分子(190)的(101)。
    • 6. 发明公开
    • THE METHOD FOR ADJUSTING ANGLE OF CHEMICAL BOND FIGURE AND DEVICE THEREOF
    • 调整方法的化学混合物的图片的角度及其装置
    • EP2648113A1
    • 2013-10-09
    • EP11845632.6
    • 2011-12-02
    • Peking University Founder Group Co., LtdBeijing Founder Electronics Co., Ltd.
    • ZHAO, Zhigang
    • G06F17/21
    • G06F3/0238G06F3/04845G06F3/0489G06F19/708G06T11/203G09G5/37
    • The application provides a method for adjusting angles between graphical chemical bond vectors comprising: receiving an input from specific keys of a keyboard when a typesetting focus is located at one end of a graphical chemical bond vector; determining a rotating direction for the vector based on the received input; setting a rotating angle for the graphical chemical bond vector in the determined rotating direction; and rotating the graphical chemical bond vector about the other end thereof by the set rotating angle in the determined rotating direction. The application further provides an apparatus for adjusting angles between graphical chemical bond vectors comprising: an inputting module configured to receive an input from specific keys of a keyboard when a typesetting focus is located at one end of a graphical chemical bond vector; a direction module configured to determine a rotating direction for the vector based on the received input; an angle module configured to set a rotating angle for the graphical chemical bond vector in the determined rotating direction; and a rotating module configured to rotate the graphical chemical bond vector about the other end thereof by the set rotating angle in the determined rotating direction. According to the present application, operation efficiency of adjustment for graphical chemical bond vectors can be improved.
    • 本申请提供了用于调整图形化学键载体,其包括之间的角度的方法:接收来自键盘当排版焦点位于图形化学键向量的一端的特定键输入; 确定性采矿用于基于所述接收到的输入向量的旋转方向; 设置在确定性开采旋转方向的图形化学键矢量的旋转角度; 和由该组旋转的确定性开采旋转方向角度其绕另一端的图形化学键矢量。 本申请还提供给装置以调整图形化学键载体,其包括之间的角度:被配置为接收来自一个键盘当排版焦点位于图形化学键向量的一端的特定按键输入的输入模块; 配置为确定矿用于基于所述接收到的输入向量的旋转方向A的方向模块; 到被配置为设置在所述确定性开采旋转方向的图形化学键矢量的旋转角度的角度模块; 和旋转模块,配置为通过组旋转的确定性开采旋转方向角度绕其另一端的图形化学键矢量。 。根据本申请,调整用于图形化学键矢量的操作效率可以得到改善。