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    METHOD, SYSTEM, AND COMPUTER PROGRAM PRODUCT FOR IDENTIFYING BINDING CONFORMATIONS OF CHEMICAL FRAGMENTS AND BIOLOGICAL MOLECULES
    3.
    发明申请
    METHOD, SYSTEM, AND COMPUTER PROGRAM PRODUCT FOR IDENTIFYING BINDING CONFORMATIONS OF CHEMICAL FRAGMENTS AND BIOLOGICAL MOLECULES 审中-公开
    用于识别化学碎片和生物分子的结合一致性的方法，系统和计算机程序产品

    公开(公告)号：US20090299647A1

    公开(公告)日：2009-12-03

    申请号：US12482156

    申请日：2009-06-10

    Applicant: Paolo Carnevali ,  Gergely Toth ,  Siavash N. Meshkat

    Inventor： Paolo Carnevali ,  Gergely Toth ,  Siavash N. Meshkat

    IPC: G06F19/00

    CPC classification number: G16C20/50 ,  G16B15/00 ,  G16C10/00

    Abstract: A new approach to identifying binding conformations of chemical fragments and biological molecules is presented, in which fragment poses are explored in a systematic fashion. In an embodiment, for each pose, a fast computation is performed of the fragment interaction with the biological molecule using interpolation on a grid. Once the energies of fragment poses are computed, thermodynamical quantities such as binding affinity, binding enthalpy, and binding entropy are computed by direct sum over fragment poses. Using the present invention, it is possible to navigate fragment configuration space to identify separate binding modes. The present invention can be used to scan an entire biological molecule to identify possible binding pockets, or it can be used for localized explorations limited to interesting areas of known binding pockets.

    Abstract translation: 提出了一种识别化学片段和生物分子的结合构象的新方法，其中系统地探索了片段构象。 在一个实施例中，对于每个姿势，使用网格上的插值来执行与生物分子的片段相互作用的快速计算。 一旦计算了片段姿势的能量，热力学量如结合亲和力，结合焓和结合熵通过片段姿态的直接和计算。 使用本发明，可以导航片段配置空间以识别单独的装订模式。 本发明可用于扫描整个生物分子以鉴定可能的结合袋，或者它可以用于局限于已知结合袋的有趣区域的局部探索。

    Method, system, and computer program product for identifying binding conformations of chemical fragments and biological molecules
    5.
    发明申请
    Method, system, and computer program product for identifying binding conformations of chemical fragments and biological molecules 审中-公开
    用于鉴定化学片段和生物分子的结合构象的方法，系统和计算机程序产品

    公开(公告)号：US20070016374A1

    公开(公告)日：2007-01-18

    申请号：US11180666

    申请日：2005-07-14

    Applicant: Paolo Carnevali ,  Gergely Toth ,  Siavash Meshkat

    Inventor： Paolo Carnevali ,  Gergely Toth ,  Siavash Meshkat

    IPC: G06F19/00

    CPC classification number: G16C20/50 ,  G16B15/00 ,  G16C10/00

    Abstract: A new approach to identifying binding conformations of chemical fragments and biological molecules is presented, in which fragment poses are explored in a systematic fashion. In an embodiment, for each pose, a fast computation is performed of the fragment interaction with the biological molecule using interpolation on a grid. Once the energies of fragment poses are computed, thermodynamical quantities such as binding affinity, binding enthalpy, and binding entropy are computed by direct sum over fragment poses. Using the present invention, it is possible to navigate fragment configuration space to identify separate binding modes. The present invention can be used to scan an entire biological molecule to identify possible binding pockets, or it can be used for localized explorations limited to interesting areas of known binding pockets.

    Abstract translation: 提出了一种识别化学片段和生物分子的结合构象的新方法，其中系统地探索了片段构象。 在一个实施例中，对于每个姿势，使用网格上的插值来执行与生物分子的片段相互作用的快速计算。 一旦计算了片段姿势的能量，热力学量如结合亲和力，结合焓和结合熵通过片段姿态的直接和计算。 使用本发明，可以导航片段配置空间以识别单独的装订模式。 本发明可用于扫描整个生物分子以鉴定可能的结合袋，或者它可以用于局限于已知结合袋的有趣区域的局部探索。

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