Hall Lowell H
Department of Chemistry, Eastern Nazarene College, 23 E. Elm Avenue, Quincy, MA 02170, USA.
Curr Comput Aided Drug Des. 2012 Jun;8(2):93-106. doi: 10.2174/157340912800492393.
This review is a salute to Monty Kier's creativity. Emphasis is placed on creative aspects in the development of the representation of molecular topological structure information and the resultant formalisms: molecular connectivity and electrotopological state (E-State). Less attention is given to detailed analysis of individual papers and the generally well known books and book chapters. This discussion reveals creative paths that led to the concept of the atomic descriptors, simple connectivity delta, encoding local topology, and valence delta value which encodes valence electron information. The fundamental developments that led to the creation of molecular connectivity chi indices are described along with extensions to different chi and delta chi formalisms. Continued thinking about structure in the topological sense led to the development of the only valence state electronegativity formalism based entirely on structure, Kier-Hall electronegativity (KHE). That creation further inspired the development of the electronegativity/topology-based atomic intrinsic state along with perturbation terms that together give electrotopological state indices (E-State). Further creation led to atom and bond type E-State descriptors. All these developments are briefly illustrated with examples in QSAR, chemical similarity, and database searching.
本综述是对蒙蒂·基尔创造力的致敬。重点在于分子拓扑结构信息表示及由此产生的形式体系（分子连接性和电子拓扑状态，即E态）发展过程中的创造性方面。对个别论文以及广为人知的书籍和章节的详细分析关注较少。本讨论揭示了通向原子描述符概念、编码局部拓扑的简单连接性δ、编码价电子信息的价δ值的创造性路径。描述了导致分子连接性χ指数创建的基础发展，以及对不同χ和δχ形式体系的扩展。从拓扑意义上对结构的持续思考导致了唯一完全基于结构的价态电负性形式体系——基尔 - 霍尔电负性（KHE）的发展。这一成果进一步激发了基于电负性/拓扑的原子固有状态以及微扰项的发展，二者共同给出电子拓扑状态指数（E态）。进一步的创新产生了原子和键型E态描述符。所有这些发展都通过定量构效关系、化学相似性和数据库搜索方面的例子进行了简要说明。
