A Retrieval System of Medicine Molecules Based on Graph Similarity
作者： Jingwei Qu , Penghui Sun , Xin Li , Bei Wang , Xiaoqing Lu
DOI: 10.1109/MMUL.2019.2902092
关键词:
摘要: Medicine information retrieval has grown significantly and is based on the structural similarity of medicine molecules. The chemical structural formula (CSF) is a primary search …
computer.org
sci-hub.se 参考文章(12)
Lemont B. Kier, Lowell H. Hall, Molecular Structure Description: The Electrotopological State ,(1999)
Ahmed H Abu El-Atta, MI Moussa, Aboul Ella Hassanien, None, Predicting activity approach based on new atoms similarity kernel function Journal of Molecular Graphics and Modelling. ,vol. 60, pp. 55- 62 ,(2015) , 10.1016/J.JMGM.2015.05.014
David Weininger, SMILES, a chemical language and information system. 1. introduction to methodology and encoding rules Journal of Chemical Information and Computer Sciences. ,vol. 28, pp. 31- 36 ,(1988) , 10.1021/CI00057A005
J. Galvez, R. Garcia-Domenech, J. V. de Julian-Ortiz, R. Soler, Topological approach to drug design. Journal of Chemical Information and Computer Sciences. ,vol. 35, pp. 272- 284 ,(1995) , 10.1021/CI00024A017
Weiguo Zheng, Lei Zou, Xiang Lian, Dong Wang, Dongyan Zhao, Efficient Graph Similarity Search Over Large Graph Databases IEEE Transactions on Knowledge and Data Engineering. ,vol. 27, pp. 964- 978 ,(2015) , 10.1109/TKDE.2014.2349924
Katja Hansen, Grégoire Montavon, Franziska Biegler, Siamac Fazli, Matthias Rupp, Matthias Scheffler, O. Anatole von Lilienfeld, Alexandre Tkatchenko, Klaus-Robert Müller, Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies Journal of Chemical Theory and Computation. ,vol. 9, pp. 3404- 3419 ,(2013) , 10.1021/CT400195D
John W. Raymond, Peter Willett, Maximum common subgraph isomorphism algorithms for the matching of chemical structures. Journal of Computer-aided Molecular Design. ,vol. 16, pp. 521- 533 ,(2002) , 10.1023/A:1021271615909
M. Deshpande, M. Kuramochi, N. Wale, G. Karypis, Frequent substructure-based approaches for classifying chemical compounds IEEE Transactions on Knowledge and Data Engineering. ,vol. 17, pp. 1036- 1050 ,(2005) , 10.1109/TKDE.2005.127
Kaspar Riesen, Horst Bunke, Approximate graph edit distance computation by means of bipartite graph matching Image and Vision Computing. ,vol. 27, pp. 950- 959 ,(2009) , 10.1016/J.IMAVIS.2008.04.004
Ingo Muegge, Prasenjit Mukherjee, An overview of molecular fingerprint similarity search in virtual screening Expert Opinion on Drug Discovery. ,vol. 11, pp. 137- 148 ,(2016) , 10.1517/17460441.2016.1117070