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Docking of small ligands to low-resolution and theoretically predicted receptor structures
Docking of small ligands to low-resolution and theoretically predicted receptor structures
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机译:小配体对接至低分辨率和理论上预期的受体结构
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摘要
Methods are described that can utilize even low-resolution models of protein structures (ie.g./i, as may be generated by stru cture prediction algorithms, for example, such as threading or iab initio/i folding algorithms) to predict the conformation of receptor-small ligand complexes. In preferred embodiments of t hese methods, only approximate, discretized models of both the small molecule ligand and receptor protein are used, and searched for the steric and quasi-chemical complementarity between the ligand and the receptor molecules. This averaging procedure allows for the compensation of numerous structural inaccuracies resulting from the theoretical predictions of the receptor structure. The best relative orientation of these two models was found to be obtained by an exhaustive scan over the rigid body's 6-dimensional translational and rotational degrees of freedom.
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机译:所描述的方法甚至可以利用蛋白质结构的低分辨率模型(例如,例如 i>,这可以通过结构预测算法生成,例如线程化或 ab initio i>折叠算法)来预测受体-小配体复合物的构象。在这些方法的优选实施方案中,仅使用小分子配体和受体蛋白的近似离散模型,并搜索配体和受体分子之间的空间和准化学互补性。该平均过程允许补偿由于受体结构的理论预测而导致的许多结构误差。发现这两个模型的最佳相对取向是通过对刚体的6维平移和旋转自由度进行详尽的扫描而获得的。
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