通过对点价的修正,将分子连接性指数转变成为一种量子拓扑指数。由于改进后的量子拓扑指数能够很好地表达分子的体积和电性等结构信息,因此该指数与疏水常数计算中的极性基团相互作用有很好的相关性。实际计算表明,对于含有极性基团的分子,用该指数计算的结果更加精确。%A novel quantum-topology method was presented,which can reflect effectively the electronic interaction effect and steric effect in calulation from structure of the hydrophobic parameter,LogP(octanol-water).This makes possible prediction of partition coefficient more accurately from structure.
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