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QSAR OF 3-METHYLFENTANYL DERIVATIVES STUDIED WITH NEURAL NETWORKS METHOD

文献类型：期刊论文

作者TANG, Y; WANG, HW; CHEN, KX; JI, RY
刊名ACTA PHARMACOLOGICA SINICA
出版日期1995-01
卷号16期号:1页码:26-32
关键词NEURAL NETWORKS (COMPUTER) 3-METHYLFENTANYL ANALGESICS STRUCTURE-ACTIVITY RELATIONSHIP
ISSN号0253-9756
文献子类Article
英文摘要AIM: To use neural networks, which simulate the functions of living nervous systems, in QSAR studies; METHODS: Using the back-propagation neural networks program devised by us, combining with partial least squares (PLS) method, we studied the relationships of quantum chemical indices and analgesic activities of 25 3-methylfentanyl derivatives; RESULTS: Through learning process, a good QSAR model was established, and the activities of these compounds were predicted; the correlation between the activities and quantum chemical indices: the net charge of the atom N-1, the net charge of the atom O-16, the torsional angle of atoms C-10-C-9-N-8-C-4, the interatomic distance between atom C-7 and the center of phenyl plane C-9-14 (PhA), is quite well-matched. Based on these results, an interactive pattern between 3-methylfentanyl derivatives and opioid receptors was suggested; CONCLUSION: Not only are the results of neural networks superi- or to those of PLS method but they also provide accurate predictions of the activity of the compounds and also combine the PLS method with neural networks.,
WOS关键词INHIBITORS
WOS研究方向Chemistry ; Pharmacology & Pharmacy
语种中文
WOS记录号WOS:A1995QB49300003
出版者ACTA PHARMACOLOGICA SINICA
源URL[http://119.78.100.183/handle/2S10ELR8/275073]  
专题中国科学院上海药物研究所
通讯作者TANG, Y
作者单位CHINESE ACAD SCI,SHANGHAI INST MAT MED,SHANGHAI 200031,PEOPLES R CHINA.
推荐引用方式
GB/T 7714		 TANG, Y,WANG, HW,CHEN, KX,et al. QSAR OF 3-METHYLFENTANYL DERIVATIVES STUDIED WITH NEURAL NETWORKS METHOD[J]. ACTA PHARMACOLOGICA SINICA,1995,16(1):26-32.
APA TANG, Y,WANG, HW,CHEN, KX,&JI, RY.(1995).QSAR OF 3-METHYLFENTANYL DERIVATIVES STUDIED WITH NEURAL NETWORKS METHOD.ACTA PHARMACOLOGICA SINICA,16(1),26-32.
MLA TANG, Y,et al."QSAR OF 3-METHYLFENTANYL DERIVATIVES STUDIED WITH NEURAL NETWORKS METHOD".ACTA PHARMACOLOGICA SINICA 16.1(1995):26-32.

入库方式： OAI收割

来源：上海药物研究所

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