期刊
JOURNAL OF MATHEMATICAL CHEMISTRY
卷 60, 期 5, 页码 891-914出版社
SPRINGER
DOI: 10.1007/s10910-022-01341-y
关键词
Chemical space networks; Spectral graph theory; Graph adjacency matrix; Random matrix theory
资金
- Center for Informatics, Shiv Nadar University
- Science and Engineering Board, India (SERB) [EMR 2016-002141]
This study investigates the network characteristics of different chemical libraries using conventional graph measures and random matrix theory. It finds that the degree assortativity and long-range fluctuation statistics in eigenvalue space respond to changes in the network structure and chemical space. The findings provide guidance for designing high-throughput screening libraries for different drug design applications.
Large collections of molecules (chemical libraries) are nowadays routinely screened in the process of designing drugs for specific ailments. Chemical and structural similarities between these molecules can be quantified using molecular descriptors, and these similarities can in turn be used to represent any chemical library as an undirected network called a chemical space network (CSN). Here we study different CSNs using conventional graph measures as well as random matrix theory (RMT). For the conventional graph measures, we focus on the average degree, average path length, graph diameter, degree assortativity, transitivity, average clustering coefficient and modularity. For the RMT analyses, we examine the eigenvalue spectra of adjacency matrices constructed from the molecular similarities for different CSNs, and examine their local fluctuation properties, contrasting them with the predictions of RMT. Changes in the conventional graph measures and RMT statistics with the network structure are examined for three different chemical libraries by varying the edge density (fraction of the actual to the maximum possible number of edges) of the networks. It is found that the assortativity among the conventional graph measures, and long-range fluctuation statistics of RMT in eigenvalue space respond to the changes in global network structure as well as the chemical space. We expect that this investigation of the network characteristics of different kinds of chemical libraries will provide guidance in the design of high-throughput screening libraries for different drug design applications.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据