兰州大学机构库

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QSAR classification of estrogen receptor binders and pre-screening of potential pleiotropic EDCs 期刊论文
SAR AND QSAR IN ENVIRONMENTAL RESEARCH, 2010, 卷号: 21, 期号: 7-8
Authors:  Li, J;  Gramatica, P;  Gramatica, P (reprint author), Univ Insubria, QSAR Res Unit Environm Chem & Ecotoxicol, Dept Struct & Funct Biol, Varese, Italy.
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Estrogen Receptor (Er)  Androgen Receptor (Ar)  Pleiotropic Edc  External Validation  Virtual Screening  
The Applications of Machine Learning Algorithms in the Modeling of Estrogen-Like Chemicals 期刊论文
COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2009, 卷号: 12, 期号: 5, 页码: 490-496
Authors:  Liu, Huanxiang;  Yao, Xiaojun;  Gramatica, Paola
Favorite  |    Submit date:2015/12/29
Estrogen-like chemicals  quantitative structure-activity relationships  classification  regression  molecular descriptors  validation  support vector machines  artificial neural networks  
Classification and Virtual Screening of Androgen Receptor Antagonists 期刊论文
Journal of Chemical Information and Modeling, 2010, 卷号: 50, 期号: 5
Authors:  Li, JZ;  Gramatica, P;  Gramatica, P (reprint author), Univ Insubria, Dept Struct & Funct Biol, QSAR Res Unit Environm Chem & Ecotoxicol, Via Dunant 3, I-21100 Varese, Italy.
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The importance of molecular structures, endpoints' values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders 期刊论文
MOLECULAR DIVERSITY, 2010, 卷号: 14, 期号: 4
Authors:  Li, JZ;  Gramatica, P;  Gramatica, P (reprint author), Univ Insubria, QSAR Res Unit Environm Chem & Ecotoxicol, Dept Struct & Funct Biol, Via Dunant 3, I-21100 Varese, Italy.
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Quantitative structure-activity relationship (QSAR)  Endocrine disruptors  Estrogen receptor binders  Molecular conformation  External validation parameters  
Collaborative QSAR analysis of Ames mutagenicity 会议论文
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Anaheim, CA, MAR 27-31, 2011
Authors:  Muratov, Eugene;  Fourches, Denis;  Artemenko, Anatoly;  Kuz'min, Victor;  Zhao, Guiyu;  Golbraikh, Alexander;  Polischuk, Pavel;  Varlamova, Ekaterina;  Baskin, Igor;  Palyulin, Vladimir...Muratov, Eugene;  Fourches, Denis;  Artemenko, Anatoly;  Kuz'min, Victor;  Zhao, Guiyu;  Golbraikh, Alexander;  Polischuk, Pavel;  Varlamova, Ekaterina;  Baskin, Igor;  Palyulin, Vladimir;  Zefirov, Nikolai;  Li Jiazhong;  Gramatica, Paola;  Martin, Todd;  Hormozdiari, Farhad;  Phuong Dao;  Sahinalp, Cenk;  Cherkasov, Artem;  Oberg, Tomas;  Todeschini, Roberto;  Poroikov, Vladimir;  Zaharov, Alexey;  Lagunin, Alexey;  Filimonov, Dmitriy;  Varnek, Alexandre;  Horvath, Dragos;  Marcou, Gilles;  Muller, Cristophe;  Xi, Lili;  Liu, Huanxiang;  Yao, Xiaojun;  Hansen, Katja;  Schroeter, Timon;  Muller, Klaus-Robert;  Tetko, Igor';  Sushko, Iurii;  Novotarskyi, Sergii;  Baker, Nancy;  Reed, Jane;  Barnes, Julia;  Tropsha, Alexander
Favorite  |    Submit date:2015/07/23
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set 期刊论文
Journal of Chemical Information and Modeling, 2010, 卷号: 50, 期号: 12
Authors:  Sushko, I;  Novotarskyi, S;  Korner, R;  Pandey, AK;  Cherkasov, A;  Lo, JZ;  Gramatica, P;  Hansen, K;  Schroeter, T;  Muller, KR...Sushko, I;  Novotarskyi, S;  Korner, R;  Pandey, AK;  Cherkasov, A;  Lo, JZ;  Gramatica, P;  Hansen, K;  Schroeter, T;  Muller, KR;  Xi, LL;  Liu, HX;  Yao, XJ(姚小军);  Oberg, T;  Hormozdiari, F;  Dao, PH;  Sahinalp, C;  Todeschini, R;  Polishchuk, P;  Artemenko, A;  Kuz'min, V;  Martin, TM;  Young, DM;  Fourches, D;  Muratov, E;  Tropsha, A;  Baskin, I;  Horvath, D;  Marcou, G;  Muller, C;  Varnek, A;  Prokopenko, VV;  Tetko, IV;  Tetko, IV (reprint author), German Res Ctr Environm Hlth GmbH, Helmholtz Zentrum Muenchen, Inst Bioinformat & Syst Biol, Ingolstaedter Landstr I, D-85764 Neuherberg, Germany.
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Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method 期刊论文
ATMOSPHERIC ENVIRONMENT, 2010, 卷号: 44, 期号: 25
Authors:  Lei, BL;  Ma, YM;  Li, JZ;  Liu, HX;  Yao, XJ(姚小军);  Gramatica, P;  Yao, XJ (reprint author), Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China.
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Activated carbon adsorption capability  Quantitative structure-property relationship (QSPR)  Genetic algorithm (GA)  Local lazy regression (LLR)  
QSAR Study of Malonyl-CoA Decarboxylase Inhibitors Using GA-MLR and a New Strategy of Consensus Modeling 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2008, 卷号: 29, 期号: 16
Authors:  Li, JZ;  Lei, RL;  Liu, HX;  Li, SY(李书艳);  Yao, XJ(姚小军);  Liu, MC;  Gramatica, P;  Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China.
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malonyl coenzyme A decarboxylase  self-organizing map  genetic algorithm  Q(2) guided model selection  weighted consensus model  average consensus model  
Prediction of infinite-dilution activity coefficients of organic solutes in ionic liquids using temperature-dependent quantitative structure-property relationship method 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2010, 卷号: 163, 期号: 3
Authors:  Xi, LL;  Sun, HJ;  Li, JZ;  Liu, HX;  Yao, XJ(姚小军);  Gramatica, P;  Yao, XJ (reprint author), Lanzhou Univ, Dept Chem, State Key Lab Appl Organ Chem, 222 Tianshui S Rd, Lanzhou 730000, Peoples R China.
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Ionic liquid  Infinite-dilution activity coefficient  Genetic algorithm-variables subset selection  Ordinary least-square regression  Temperature-dependent quantitative structure property relationship  
Ligand Efficiency Outperforms pIC(50) on Both 2D MLR and 3D CoMFA Models: A Case Study on AR Antagonists 期刊论文
Chemical Biology & Drug Design, 2015, 卷号: 86, 期号: 6, 页码: 1501-1517
Authors:  Li, Jiazhong;  Bai, Fang;  Liu, Huanxiang;  Gramatica, Paola
Favorite  |    Submit date:2017/01/11
androgen receptor antagonist  comparative molecular field analysis  ligand efficiency  multiple linear regression  surface efficiency index