化学空间
相似性(几何)
指纹(计算)
空格(标点符号)
可视化
计算机科学
结构相似性
分子描述符
分子
化学相似性
生物系统
数据挖掘
人工智能
化学
数量结构-活动关系
药物发现
机器学习
图像(数学)
生物
有机化学
操作系统
生物化学
作者
Rosa Buonfiglio,Ola Engkvist,Péter L. Várkonyi,Astrid Henz,Elisabet Vikeved,Anders Backlund,Thierry Kogej
标识
DOI:10.1021/acs.jcim.5b00375
摘要
In this study, biologically relevant areas of the chemical space were analyzed using ChemGPS-NP. This application enables comparing groups of ligands within a multidimensional space based on principle components derived from physicochemical descriptors. Also, 3D visualization of the ChemGPS-NP global map can be used to conveniently evaluate bioactive compound similarity and visually distinguish between different types or groups of compounds. To further establish ChemGPS-NP as a method to accurately represent the chemical space, a comparison with structure-based fingerprint has been performed. Interesting complementarities between the two descriptions of molecules were observed. It has been shown that the accuracy of describing molecules with physicochemical descriptors like in ChemGPS-NP is similar to the accuracy of structural fingerprints in retrieving bioactive molecules. Lastly, pharmacological similarity of structurally diverse compounds has been investigated in ChemGPS-NP space. These results further strengthen the case of using ChemGPS-NP as a tool to explore and visualize chemical space.
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