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3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM)
Alternative TitleJ. Chem. Inf. Comput. Sci.
Peng, T; Pei, JF; Zhou, JJ
2003
Source PublicationJOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
ISSN0095-2338
Volume43Issue:1Pages:298-303
AbstractA set of epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors was investigated with the aim of developing 3D-QSAR models using the Flexible Atom Receptor Model (FLARM) method. Some 3D-QSAR models were built with high correlation coefficients. and the FLARM method predicted the biological activities of compounds in test set well. The FLARM method also gave the pseudoreceptor Model. which indicates the possible interactions between the receptor and the ligand, The possible interactions, include two hydrogen bonds, one hydrophobic interaction, and one sulfur-aromatic interaction, which are ill accord with those in the pharmacophore model given by the scientists at Novartis. This shows that the FLARM method can bridge 3D-QSAR and receptor modeling in computer-aided drug design. Pharmacophore can be obtained according to these results, and 3D searching can then be done with databases to find the lead compound of EGFR tyrosine kinase inhibitors.; A set of epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors was investigated with the aim of developing 3D-QSAR models using the Flexible Atom Receptor Model (FLARM) method. Some 3D-QSAR models were built with high correlation coefficients. and the FLARM method predicted the biological activities of compounds in test set well. The FLARM method also gave the pseudoreceptor Model. which indicates the possible interactions between the receptor and the ligand, The possible interactions, include two hydrogen bonds, one hydrophobic interaction, and one sulfur-aromatic interaction, which are ill accord with those in the pharmacophore model given by the scientists at Novartis. This shows that the FLARM method can bridge 3D-QSAR and receptor modeling in computer-aided drug design. Pharmacophore can be obtained according to these results, and 3D searching can then be done with databases to find the lead compound of EGFR tyrosine kinase inhibitors.
KeywordGrowth-factor Receptor Binding-site Inhibitors Irreversible Inhibitors Pharmacophore Model Potent Design Analogs 4-(Phenylamino)Quinazoline Strategies Cancer
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/ci0256034
URL查看原文
Indexed BySCI
Language英语
WOS KeywordGROWTH-FACTOR RECEPTOR ; BINDING-SITE INHIBITORS ; IRREVERSIBLE INHIBITORS ; PHARMACOPHORE MODEL ; POTENT ; DESIGN ; ANALOGS ; 4-(PHENYLAMINO)QUINAZOLINE ; STRATEGIES ; CANCER
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000180725600034
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5265
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Proc Engn, Lab Comp Chem, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Peng, T,Pei, JF,Zhou, JJ. 3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM)[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,2003,43(1):298-303.
APA Peng, T,Pei, JF,&Zhou, JJ.(2003).3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM).JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES,43(1),298-303.
MLA Peng, T,et al."3D-QSAR and receptor modeling of tyrosine kinase inhibitors with flexible atom receptor model (FLARM)".JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES 43.1(2003):298-303.
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