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    Molecular docking technique for screening of combinatorial libraries
    4.
    发明授权
    Molecular docking technique for screening of combinatorial libraries 有权
    用于筛选组合文库的分子对接技术

    公开(公告)号：US07065453B1

    公开(公告)日：2006-06-20

    申请号：US09595096

    申请日：2000-06-15

    申请人： David J. Diller ,  Kenneth M. Merz, Jr.

    发明人： David J. Diller ,  Kenneth M. Merz, Jr.

    IPC分类号： G06G7/48 ,  G06N7/06

    CPC分类号： C07K1/047

    摘要： A high-throughput molecular docking facility is presented for screening combinatorial libraries to identify binding ligands and ultimately pharmaceutical compounds. The facility employs a pre-docking conformational search to generate multiple solution conformations of a ligand. The molecular docking facility includes: generating a binding site image of the protein, the binding site image having multiple hot spots; matching hot spots of the binding site image to atoms in at least one solution conformation of the multiple solution conformations of the ligand to obtain at least one ligand position relative to the protein in a ligand-protein complex formation; and optimizing the at least one ligand position while allowing translation, orientation and rotatable bonds of the ligand to vary, and while holding the protein fixed.

    摘要翻译： 提出了一种高通量分子对接设备，用于筛选组合文库以鉴定结合配体和最终的药物化合物。 该设施采用预对接构建搜索以产生配体的多个溶液构象。 分子对接设备包括：产生蛋白质的结合位点图像，结合位点图像具有多个热点; 将结合位点图像的热点与配体的多个溶液构象的至少一个溶液构象中的原子匹配，以获得在配体 - 蛋白质复合物形成中相对于蛋白质的至少一个配体位置; 并优化至少一个配体位置，同时允许配体的翻译，取向和可旋转的键发生变化，同时保持蛋白质固定。