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    Method for prediction of binding targets and the design of ligands
    2.
    发明授权
    Method for prediction of binding targets and the design of ligands 失效
    结合靶的预测方法和配体的设计

    公开(公告)号：US06772073B2

    公开(公告)日：2004-08-03

    申请号：US09734696

    申请日：2000-12-13

    申请人： Ernesto Freire ,  Irene Luque

    发明人： Ernesto Freire ,  Irene Luque

    IPC分类号： G06N100

    CPC分类号： G06F19/16 ,  C07K1/00 ,  C07K2299/00 ,  G06F19/18

    摘要： A computer-based method for the identification of binding targets in proteins and other macromolecules is provided. More particularly, the invention includes an algorithm aimed at predicting binding targets in proteins. This algorithm, named Woolford, requires knowledge of the high resolution structure of the protein but no knowledge of the location or identity of natural binding sites or ligands. Binding targets in the protein are identified and classified according to their expected optimal affinities. Binding targets can be located at the protein surface or at internal surfaces that become exposed as a result of partial unfolding, conformational changes, subunit dissociation, or other events. The entire protein is mapped according to the binding potential of its constituent atoms. Once binding targets are identified, optimal ligands are designed and progressively built by the addition of individual atoms or chemical groups that complement structurally and energetically the selected target. This algorithm is expected to have significant applications in structure-based drug design since it allows: 1) identification of binding targets in proteins; 2) identification of additional targets if the primary target is known; 3) design of ligand molecules with optimal binding affinities for the selected target; and 4) refinement of lead compounds by defining the location and nature of chemical groups for optimal binding affinity.

    摘要翻译： 提供了一种用于鉴定蛋白质和其他大分子中的结合靶的基于计算机的方法。 更具体地，本发明包括旨在预测蛋白质中的结合靶的算法。 该名称为Woolford的算法需要知道蛋白质的高分辨率结构，但不知道天然结合位点或配体的位置或身份。 根据其预期的最佳亲和力来鉴定和分类蛋白质中的结合目标。 结合靶可以位于蛋白质表面或由于部分展开，构象变化，亚基解离或其他事件而变得暴露的内表面。 根据其组成原子的结合电位对整个蛋白进行定位。 一旦确定了结合目标，就通过添加在结构和能量上补充所选靶的单个原子或化学基团来设计和逐步构建最佳配体。 该算法预期在基于结构的药物设计中具有重要应用，因为它允许：1）鉴定蛋白质中的结合目标; 2）如果主要目标已知，则确定其他目标; 3）对所选靶标具有最佳结合亲和力的配体分子的设计; 和4）通过限定化学基团的位置和性质来优化引导化合物以获得最佳的结合亲和力。

    β-lactamase inhibitors and methods of use thereof
    3.
    发明授权
    β-lactamase inhibitors and methods of use thereof 有权
    β-内酰胺酶抑制剂及其使用方法

    公开(公告)号：US07183267B2

    公开(公告)日：2007-02-27

    申请号：US10866179

    申请日：2004-06-10

    申请人： Ernesto Freire ,  Patrick Ross ,  Yingxin Xiao ,  Raphael Ottenbrite ,  Irene Luque

    发明人： Ernesto Freire ,  Patrick Ross ,  Yingxin Xiao ,  Raphael Ottenbrite ,  Irene Luque

    IPC分类号： A61K31/69 ,  C07F5/02

    CPC分类号： A61K31/381 ,  C07D213/63 ,  C07D327/04 ,  C07F5/025 ,  G01N2800/52

    摘要： The invention provides novel non-β-lactam inhibitors of β-lactamases. In particular, the invention provides boronic acid-based compounds set forth in the specification. These compounds may be used with β-lactam antibiotics to bacterial infection, particularly, β-lactam-antibiotic-resistant bacterial infections. These compounds are also antibacterial agents by themselves. The invention further provides methods of using such compounds. Finally, the invention provides a pharmaceutical composition comprising these compounds.

    摘要翻译： 本发明提供了β-内酰胺酶的新型非β-内酰胺抑制剂。 特别地，本发明提供了说明书中阐述的基于硼酸的化合物。 这些化合物可以与β-内酰胺抗生素一起用于细菌感染，特别是β-内酰胺抗生素抗性细菌感染。 这些化合物本身也是抗菌剂。 本发明还提供了使用这些化合物的方法。 最后，本发明提供包含这些化合物的药物组合物。

    Method for the prediction of binding targets and the design of ligands
    4.
    发明申请
    Method for the prediction of binding targets and the design of ligands 审中-公开
    结合靶的预测方法和配体的设计

    公开(公告)号：US20050010368A1

    公开(公告)日：2005-01-13

    申请号：US10849941

    申请日：2004-05-21

    申请人： Ernesto Freire ,  Irene Luque

    发明人： Ernesto Freire ,  Irene Luque

    IPC分类号： C07K1/00 ,  G06F17/50 ,  G06F19/16 ,  G06F19/18 ,  G06F19/00 ,  G01N33/48 ,  G01N33/50

    CPC分类号： C07K1/00 ,  C07K2299/00 ,  G16B15/00 ,  G16B20/00

    摘要： A computer-based method for the identification of binding targets in proteins and other macromolecules. More particularly, the invention includes an algorithm aimed at predicting binding targets in proteins. This algorithm, named Woolford, requires knowledge of the high resolution structure of the protein but no knowledge of the location or identity of natural binding sites or ligands. Binding targets in the protein are identified and classified according to their expected optimal affinities. Binding targets can be located at the protein surface or at internal surfaces that become exposed as a result of partial unfolding, conformational changes, subunit dissociation, or other events. The entire protein is mapped according to the binding potential of its constituent atoms. Once binding targets are identified, optimal ligands are designed and progressively built by the addition of individual atoms that complement structurally and energetically the selected target. This algorithm is expected to have significant applications in structure-based drug design since it allows: 1) identification of binding targets in proteins; 2) identification of additional targets if the primary target is known; 3) design of ligand molecules with optimal binding affinities for the selected target; and 4) refinement of lead compounds by defining the location and nature of chemical groups for optimal binding affinity.

    摘要翻译： 一种基于计算机的方法，用于鉴定蛋白质和其他大分子中的结合目标。 更具体地，本发明包括旨在预测蛋白质中的结合靶的算法。 该名称为Woolford的算法需要知道蛋白质的高分辨率结构，但不知道天然结合位点或配体的位置或身份。 根据其预期的最佳亲和力来鉴定和分类蛋白质中的结合目标。 结合靶可以位于蛋白质表面或由于部分展开，构象变化，亚基解离或其他事件而变得暴露的内表面。 根据其组成原子的结合电位对整个蛋白进行定位。 一旦确定了结合目标，则通过添加在结构上和能量上补充所选靶的各个原子来设计和逐步构建最佳配体。 该算法预期在基于结构的药物设计中具有重要应用，因为它允许：1）鉴定蛋白质中的结合目标; 2）如果主要目标已知，则确定其他目标; 3）对所选靶标具有最佳结合亲和力的配体分子的设计; 和4）通过限定化学基团的位置和性质来优化引导化合物以获得最佳的结合亲和力。

    Beta-lactamase inhibitors and methods of use thereof
    5.
    发明申请
    Beta-lactamase inhibitors and methods of use thereof 有权
    β-内酰胺酶抑制剂及其使用方法

    公开(公告)号：US20050124580A1

    公开(公告)日：2005-06-09

    申请号：US10866179

    申请日：2004-06-10

    申请人： Ernesto Freire ,  Patrick Ross ,  Yingxin Xiao ,  Raphael Ottenbrite ,  Irene Luque

    发明人： Ernesto Freire ,  Patrick Ross ,  Yingxin Xiao ,  Raphael Ottenbrite ,  Irene Luque

    IPC分类号： A61K20060101 ,  A61K31/381 ,  A61K31/69 ,  C07D327/04

    CPC分类号： A61K31/381 ,  C07D213/63 ,  C07D327/04 ,  C07F5/025 ,  G01N2800/52

    摘要： The invention provides novel non-β-lactam inhibitors of β-lactamases. In particular, the invention provides boronic acid-based compounds set forth in the specification. These compounds may be used with β-lactam antibiotics to bacterial infection, particularly, β-lactam-antibiotic-resistant bacterial infections. These compounds are also antibacterial agents by themselves. The invention further provides methods of using such compounds. Finally, the invention provides a pharmaceutical composition comprising these compounds.

    摘要翻译： 本发明提供了β-内酰胺酶的新型非β-内酰胺抑制剂。 特别地，本发明提供了说明书中阐述的基于硼酸的化合物。 这些化合物可以与β-内酰胺抗生素一起用于细菌感染，特别是β-内酰胺抗生素抗性细菌感染。 这些化合物本身也是抗菌剂。 本发明还提供了使用这些化合物的方法。 最后，本发明提供包含这些化合物的药物组合物。

    Method for the prediction of binding targets and the design of ligands
    6.
    发明授权
    Method for the prediction of binding targets and the design of ligands 失效
    结合靶的预测方法和配体的设计

    公开(公告)号：US06226603B1

    公开(公告)日：2001-05-01

    申请号：US09089097

    申请日：1998-06-02

    申请人： Ernesto Freire ,  Irene Luque

    发明人： Ernesto Freire ,  Irene Luque

    IPC分类号： G06N312

    CPC分类号： G06F19/16 ,  C07K1/00 ,  C07K2299/00 ,  G06F19/18

    摘要： A computer-based method for the identification of binding targets in proteins and other macromolecules. More particularly, the invention includes an algorithm aimed at predicting binding targets in proteins. This algorithm, named Woolford, requires knowledge of the high resolution structure of the protein but no knowledge of the location or identity of natural binding sites or ligands. Binding targets in the protein are identified and classified according to their expected optimal affinities. Binding targets can be located at the protein surface or at internal surfaces that become exposed as a result of partial unfolding, conformational changes, subunit dissociation, or other events. The entire protein is mapped according to the binding potential of its constituent atoms. Once binding targets are identified, optimal ligands are designed and progressively built by the addition of individual atoms that complement structurally and energetically the selected target.

    摘要翻译： 一种基于计算机的方法，用于鉴定蛋白质和其他大分子中的结合目标。 更具体地，本发明包括旨在预测蛋白质中的结合靶的算法。 该名称为Woolford的算法需要知道蛋白质的高分辨率结构，但不知道天然结合位点或配体的位置或身份。 根据其预期的最佳亲和力来鉴定和分类蛋白质中的结合目标。 结合靶可以位于蛋白质表面或由于部分展开，构象变化，亚基解离或其他事件而变得暴露的内表面。 根据其组成原子的结合电位对整个蛋白进行定位。 一旦确定了结合目标，则通过添加在结构上和能量上补充所选靶的各个原子来设计和逐步构建最佳配体。