Background: Cheminformatics is a fascinating emerging subfield of chemical graph theory that studies quantitative structure-activity and property relationships of molecules and, in turn, uses these to predict the physical and chemical properties, which are extremely useful in drug discovery and optimization. Knowledge discovery can be put to use in pharmaceutical data matching to help in finding promising lead compounds. Materials and Methods: Topological descriptors are numerical quantities corresponding to the chemical structures that are used in the study of these phenomena. Results: This paper is concerned with developing the generalized analytical expression of topological descriptors for zeolite ACO structures with underlying degree and degree-sum parameters. Conclusion: To demonstrate improved discrimination power between the topological descriptors, we have further modified Shannon’s entropy approach and used it to calculate the entropy measures of zeolite ACO structures.

中文翻译：

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沸石 ACO 的度描述符和图熵

背景：化学信息学是化学图论的一个令人着迷的新兴子领域，它研究分子的定量结构-活性和性质关系，进而利用这些来预测物理和化学性质，这在药物发现和优化中非常有用。知识发现可用于药物数据匹配，以帮助寻找有前景的先导化合物。材料和方法：拓扑描述符是与这些现象研究中使用的化学结构相对应的数值。结果：本文涉及开发具有基础度和度和参数的沸石 ACO 结构的拓扑描述符的广义解析表达式。结论：为了证明拓扑描述符之间的区分能力有所提高，我们进一步修改了香农熵方法，并用它来计算沸石 ACO 结构的熵度量。