Meng E C, Kuntz I D, Abraham D J, Kellogg G E
Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco 94143-0446.
J Comput Aided Mol Des. 1994 Jun;8(3):299-306. doi: 10.1007/BF00126747.
Methods that predict geometries of ligands binding to receptor molecules can facilitate ligand discovery and yield information on the factors governing complementarity. Here, the use of atomic hydrophobicities in evaluating binding modes has been examined with four ligand-receptor complexes of known structure. In each system, hundreds of hypothetical binding orientations were generated with DOCK and evaluated using the HINT (Hydropathic INTeractions) exponential function and atomic hydrophobic constants. In three of the four systems, the experimental binding mode received the best HINT score; in the fourth system, the experimental binding mode scored only slightly lower than a similar, apparently reasonable orientation. The HINT function may be generally useful as a scoring method in molecular docking.
预测与受体分子结合的配体几何结构的方法有助于配体发现，并提供有关控制互补性因素的信息。在此，已利用四种已知结构的配体-受体复合物研究了原子疏水性在评估结合模式中的应用。在每个系统中，使用DOCK生成了数百种假设的结合方向，并使用HINT（疏水相互作用）指数函数和原子疏水常数进行评估。在四个系统中的三个中，实验结合模式获得了最佳的HINT评分；在第四个系统中，实验结合模式的得分仅略低于一种类似的、显然合理的方向。HINT函数作为分子对接中的一种评分方法可能具有普遍用途。
