-
1
-
-
0000232827
-
Comparative QSAR study on hydroxyl radical reactivity with unsaturated hydrocarbons: PLS versus MLR
-
Medven, Z.; Güsten, H.; Sábljic, A. Comparative QSAR Study on Hydroxyl Radical Reactivity with Unsaturated Hydrocarbons: PLS Versus MLR. J. Chemom. 1996, 10, 135-147.
-
(1996)
J. Chemom.
, vol.10
, pp. 135-147
-
-
Medven, Z.1
Güsten, H.2
Sábljic, A.3
-
3
-
-
0142121244
-
A review of quantitative structure-activity relationship methods for the prediction of atmospheric oxidation of organic chemicals
-
Meylan, W. M.; Howard P. H. A Review of Quantitative Structure-Activity Relationship Methods for the Prediction of Atmospheric Oxidation of Organic Chemicals.Environ. Toxicol. Chem. 2003, 22 (8), 1724-1732.
-
(2003)
Environ. Toxicol. Chem.
, vol.22
, Issue.8
, pp. 1724-1732
-
-
Meylan, W.M.1
Howard, P.H.2
-
4
-
-
84985421312
-
A structure-activity relationship for the estimation of rate constants for the gas-phase reactions of OH radicals with organic compounds
-
Atkinson, R. A Structure-Activity Relationship for the Estimation of Rate Constants for the Gas-Phase Reactions of OH Radicals with Organic Compounds. Int. J. Chem. Kinet, 1987, 19, 799-828.
-
(1987)
Int. J. Chem. Kinet
, vol.19
, pp. 799-828
-
-
Atkinson, R.1
-
5
-
-
0025247280
-
3 radical reactivity in the troposphere
-
3 Radical Reactivity in the Troposphere. Atmos. Environ. 1990, 24A, 73-78.
-
(1990)
Atmos. Environ.
, vol.24 A
, pp. 73-78
-
-
Sabljic, A.1
Güsten, H.2
-
6
-
-
0026348848
-
Estimating atmospheric degradation processes by SARs
-
Müller, M.; Klein, W. Estimating Atmospheric Degradation Processes by SARs. Sci. Total Environ. 1991, 109, 261-273.
-
(1991)
Sci. Total Environ.
, vol.109
, pp. 261-273
-
-
Müller, M.1
Klein, W.2
-
7
-
-
0030029591
-
Estimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations
-
Klamt, A. Estimation of Gas-Phase Hydroxyl Radical Rate Constants of Oxygenated Compounds Based on Molecular Orbital Calculations. Chemosphere 1996, 32 (4), 717-726.
-
(1996)
Chemosphere
, vol.32
, Issue.4
, pp. 717-726
-
-
Klamt, A.1
-
8
-
-
0001752280
-
Prediction of hydroxyl radical rate constants from molecular structure
-
Bakken, G.; Jurs, P. Prediction of Hydroxyl Radical Rate Constants from Molecular Structure. J. Chem. Inf. Comput. Sci. 1999, 39, 1064-1075.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1064-1075
-
-
Bakken, G.1
Jurs, P.2
-
9
-
-
0033103381
-
QSAR study on the tropospheric degradation of organic compounds
-
Gramatica, P.; Consonni, V.; Todeschini, R. QSAR Study on the Tropospheric Degradation of Organic Compounds. Chemosphere 1999, 38, 1371-1378.
-
(1999)
Chemosphere
, vol.38
, pp. 1371-1378
-
-
Gramatica, P.1
Consonni, V.2
Todeschini, R.3
-
10
-
-
0033103796
-
Predicting the abiotic degradability of organic pollutants in the troposphere
-
Güsten, H. Predicting the Abiotic Degradability of Organic Pollutants in the Troposphere. Chemosphere 1999, 38 (6), 1361-1370.
-
(1999)
Chemosphere
, vol.38
, Issue.6
, pp. 1361-1370
-
-
Güsten, H.1
-
11
-
-
0034742259
-
3 with different organic compounds
-
3 with Different Organic Compounds. Atmos. Environ, 2001, 35, 3781-3788.
-
(2001)
Atmos. Environ
, vol.35
, pp. 3781-3788
-
-
Pompe, M.1
Veber, M.2
-
12
-
-
0036981291
-
Ranking of volatile organic compounds for tropospheric degradability by oxidants: A QSPR approach
-
Gramatica, P.; Pilutti, P.; Papa, E. Ranking of Volatile Organic Compounds for Tropospheric Degradability by Oxidants: a QSPR Approach. SAR QSAR Environ. Res. 2002, 13 (7-8), 743-753.
-
(2002)
SAR QSAR Environ. Res.
, vol.13
, Issue.7-8
, pp. 743-753
-
-
Gramatica, P.1
Pilutti, P.2
Papa, E.3
-
13
-
-
0038047639
-
QSAR prediction of ozone tropospheric degradation
-
Gramatica, P.; Pilutti, P.; Papa, E. QSAR prediction of ozone tropospheric degradation. QSAR Comb. Sci. 2003, 22, 364-373.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 364-373
-
-
Gramatica, P.1
Pilutti, P.2
Papa, E.3
-
14
-
-
0037667596
-
3 tropospheric degradability of organic pollutants by theoretical molecular descriptors
-
3 Tropospheric Degradability of Organic Pollutants by Theoretical Molecular Descriptors. Atmos. Environ. 2003, 37 (22), 3115-3124.
-
(2003)
Atmos. Environ.
, vol.37
, Issue.22
, pp. 3115-3124
-
-
Gramatica, P.1
Pilutti, P.2
Papa, E.3
-
15
-
-
5444276509
-
-
Environmental Protection Agency, U.S.A
-
AOPWIN, Ver.1.90. Environmental Protection Agency, U.S.A., 2000.
-
(2000)
AOPWIN, Ver.1.90
-
-
-
16
-
-
0038724207
-
The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
-
Tropsha, A.; Gramatica, P.; Gombar, V. K. The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models. QSAR Comb. Sci. 2003, 22, 69-76.
-
(2003)
QSAR Comb. Sci.
, vol.22
, pp. 69-76
-
-
Tropsha, A.1
Gramatica, P.2
Gombar, V.K.3
-
17
-
-
0037313552
-
Selection of data sets for QSARs: Analyses of Tetrahymena toxicity from aromatic compounds
-
Schultz, T. W.; Netzeva, T. I.; Cronin M. T. D. Selection of Data Sets for QSARs: Analyses of Tetrahymena Toxicity from Aromatic Compounds. SAR QSAR Environ. Res. 2003, 14 (1), 59-81.
-
(2003)
SAR QSAR Environ. Res.
, vol.14
, Issue.1
, pp. 59-81
-
-
Schultz, T.W.1
Netzeva, T.I.2
Cronin, M.T.D.3
-
18
-
-
0042355453
-
Rational selection of training sets for the development of validated QSAR models
-
Golbraikh, A.; Shen, M.; Xiao, Z.; Xiao, Y.-D.; Lee, K.-H.; Tropsha, A. Rational Selection of Training Sets for the Development of Validated QSAR Models. J. Comput.-Aided Mol Des. 2003, 17, 241-253.
-
(2003)
J. Comput.-Aided Mol Des.
, vol.17
, pp. 241-253
-
-
Golbraikh, A.1
Shen, M.2
Xiao, Z.3
Xiao, Y.-D.4
Lee, K.-H.5
Tropsha, A.6
-
19
-
-
5444248633
-
Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds
-
Monograph 1
-
Atkinson, R. Kinetics and Mechanisms of the Gas-Phase Reactions of the Hydroxyl Radical with Organic Compounds. J. Phys. Ref. Data 1989, Monograph 1.
-
(1989)
J. Phys. Ref. Data
-
-
Atkinson, R.1
-
20
-
-
0003500631
-
-
Version 5.0 for Windows, Talete srl, Milan, Italy
-
Todeschini, R.; Consonni, V.; Mauri, A.; Pavan, M. DRAGON - Software for the calculation of molecular descriptors. Version 5.0 for Windows, Talete srl, Milan, Italy, 2004.
-
(2004)
DRAGON - Software for the Calculation of Molecular Descriptors
-
-
Todeschini, R.1
Consonni, V.2
Mauri, A.3
Pavan, M.4
-
21
-
-
17444403286
-
-
Release 7.03 for Windows, Molecular Modeling System. Hypercube, Inc., Gainesville, Florida, U.S.A
-
HyperChem. Release 7.03 for Windows, Molecular Modeling System. Hypercube, Inc., Gainesville, Florida, U.S.A., 2002.
-
(2002)
HyperChem.
-
-
-
22
-
-
0002498187
-
The WHIM theory: New 3D molecular descriptors for QSAR in environmental modelling
-
Todeschini, R.; Gramatica, P. The WHIM Theory: New 3D Molecular Descriptors for QSAR in Environmental Modelling. SAR QSAR Environ. Res. 1997, 7, 89-115.
-
(1997)
SAR QSAR Environ. Res.
, vol.7
, pp. 89-115
-
-
Todeschini, R.1
Gramatica, P.2
-
23
-
-
0036589142
-
Structure/response correlation and similarity/diversity analysis by GETAWAY descriptors. Part 1. theory of the novel 3D molecular descriptors
-
Consonni, V.; Todeschini, R.; Pavan, M. Structure/Response Correlation and Similarity/Diversity Analysis by GETAWAY Descriptors. Part 1. Theory of the Novel 3D Molecular Descriptors. J. Chem. Inf. Comput. Sci. 2002, 42, 693-705.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 693-705
-
-
Consonni, V.1
Todeschini, R.2
Pavan, M.3
-
26
-
-
5444232008
-
-
Rel. 5.1 for Windows, StatSoft, Inc., U.S.A
-
STATISTICA. Rel. 5.1 for Windows, StatSoft, Inc., U.S.A., 1987.
-
(1987)
STATISTICA.
-
-
-
27
-
-
0004146004
-
-
Ver. 1.2 for Windows, Talete srl, Milan, Italy
-
Todeschini, R.; Consonni, V.; Pavan, M. MOBY DIGS - Software for multilinear regression analysis and variable subset selection by genetic algorithm. Ver. 1.2 for Windows, Talete srl, Milan, Italy, 2002.
-
(2002)
MOBY DIGS - Software for Multilinear Regression Analysis and Variable Subset Selection by Genetic Algorithm
-
-
Todeschini, R.1
Consonni, V.2
Pavan, M.3
-
28
-
-
85002377847
-
Genetic algorithms as a strategy for feature selection
-
Leardi, R.; Boggia, R.; Terrile, M. Genetic Algorithms as a Strategy for Feature Selection. J. Chemom. 1992, 6, 267-281.
-
(1992)
J. Chemom.
, vol.6
, pp. 267-281
-
-
Leardi, R.1
Boggia, R.2
Terrile, M.3
-
29
-
-
0033557262
-
The K correlation index: Theory development and its application in chemometrics
-
Todeschini, R.; Maiocchi, A.; Consonni, V. The K Correlation Index: Theory Development and its Application in Chemometrics. Chemom. Int. Lab. Syst. 1999, 46, 13-29.
-
(1999)
Chemom. Int. Lab. Syst.
, vol.46
, pp. 13-29
-
-
Todeschini, R.1
Maiocchi, A.2
Consonni, V.3
-
31
-
-
0043132440
-
Methods for reliability, uncertainty assessment, and applicability evaluations of regression based and classification QSARs
-
Eriksson, L.; Jaworska, J.; Worth, A.; Cronin, M.; McDowell, R. M.; Gramatica, P. Methods for Reliability, Uncertainty Assessment, and Applicability Evaluations of Regression Based and Classification QSARs. Environ. Health Perspect. 2003, 111 (10), 1361-1375.
-
(2003)
Environ. Health Perspect.
, vol.111
, Issue.10
, pp. 1361-1375
-
-
Eriksson, L.1
Jaworska, J.2
Worth, A.3
Cronin, M.4
McDowell, R.M.5
Gramatica, P.6
-
32
-
-
0037585735
-
-
Ver. 2.0 for Windows, Talete srl, Milan, Italy
-
Todeschini, R.; Mauri, A. DOLPHIN-Software for optimal distance-based experimental design. Ver. 2.0 for Windows, Talete srl, Milan, Italy, 2002.
-
(2002)
DOLPHIN-Software for Optimal Distance-based Experimental Design
-
-
Todeschini, R.1
Mauri, A.2
-
33
-
-
0026758601
-
A new algorithm for optimal distance - Based experimental design
-
Marengo, E.; Todeschini, R. A New Algorithm for Optimal Distance - Based Experimental Design. Chemom. Int. Lab. Syst. 1992, 16, 37-44.
-
(1992)
Chemom. Int. Lab. Syst.
, vol.16
, pp. 37-44
-
-
Marengo, E.1
Todeschini, R.2
-
34
-
-
0001827286
-
-
Van de Warerbeemd H., VCH
-
Sjostrom, M.; Eriksson, L. Applications of Statistical Experimental Design, in Chemometric Methods in Molecular Design; Van de Warerbeemd H., VCH: 1995; Vol. 2, pp 63-90.
-
(1995)
Applications of Statistical Experimental Design, in Chemometric Methods in Molecular Design
, vol.2
, pp. 63-90
-
-
Sjostrom, M.1
Eriksson, L.2
-
35
-
-
0030221875
-
Multivariate design and modeling in QSAR. Tutorial
-
Eriksson, L.; Johansson, E. Multivariate Design and Modeling in QSAR. Tutorial. Chemom, Int. Lab. Syst. 1996, 34, 1-19.
-
(1996)
Chemom, Int. Lab. Syst.
, vol.34
, pp. 1-19
-
-
Eriksson, L.1
Johansson, E.2
-
37
-
-
0013471271
-
-
Rel. 1.0 for Windows, Talete srl, Milan, Italy
-
Todeschini, R.; Consonni, V. KOALA-Software for Kohonen Artificial Neural Networks. Rel. 1.0 for Windows, Talete srl, Milan, Italy, 2001.
-
(2001)
KOALA-Software for Kohonen Artificial Neural Networks
-
-
Todeschini, R.1
Consonni, V.2
-
38
-
-
0030737774
-
Kohonen and counter propagation artificial neural networks in analytical chemistry
-
Zupan, J.; Novic, M.; Ruisánchez, I. Kohonen and Counter propagation Artificial Neural Networks in Analytical Chemistry. Chemom. Int. Lab. Syst. 1997, 38, 1-23.
-
(1997)
Chemom. Int. Lab. Syst.
, vol.38
, pp. 1-23
-
-
Zupan, J.1
Novic, M.2
Ruisánchez, I.3
-
39
-
-
33748242731
-
Neural networks in chemistry
-
Gasteiger, J.; Zupan, J. Neural Networks in Chemistry. Angew. Chem., Int. Ed. Engl. 1993, 32, 503-527.
-
(1993)
Angew. Chem., Int. Ed. Engl.
, vol.32
, pp. 503-527
-
-
Gasteiger, J.1
Zupan, J.2
-
40
-
-
18044382708
-
QSAR models using a large diverse set of estrogens
-
Shi, L. M.; Fang, H.; Tong, W.; Wu, J.; Perkins, R.; Blair, R. M.; Branham, W. S.; Dial, S. L.; Moland, C. L.; Sheehan, D. M. QSAR Models Using a Large Diverse Set of Estrogens. J. Chem. Inf. Comput. Sci. 2001, 41, 186-195.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 186-195
-
-
Shi, L.M.1
Fang, H.2
Tong, W.3
Wu, J.4
Perkins, R.5
Blair, R.M.6
Branham, W.S.7
Dial, S.L.8
Moland, C.L.9
Sheehan, D.M.10
-
41
-
-
21144474350
-
Linear model selection by cross-validation
-
Shao, J. Linear Model Selection by Cross-Validation. J. Am. Stat. Assoc. 1993, 88, 486-494.
-
(1993)
J. Am. Stat. Assoc.
, vol.88
, pp. 486-494
-
-
Shao, J.1
-
44
-
-
0032509984
-
Random or rational design? evolution of diverse compound subsets from chemical structure data set
-
Pötter, T.; Matter, H. Random or Rational Design? Evolution of Diverse Compound Subsets from Chemical Structure Data Set. J. Med. Chem. 1998, 41, 478-488.
-
(1998)
J. Med. Chem.
, vol.41
, pp. 478-488
-
-
Pötter, T.1
Matter, H.2
-
45
-
-
0033549850
-
Robust QSAR models using bayesian regularized neural networks
-
Burden, F. R.; Winkler, D. A. Robust QSAR Models Using Bayesian Regularized Neural Networks. J. Med. Chem. 1999, 42, 3183-3187.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 3183-3187
-
-
Burden, F.R.1
Winkler, D.A.2
-
46
-
-
0001245212
-
Use of automatic relevance determination in QSAR studies using bayesian regularized neural networks
-
Burden, F. R.; Ford, M. G.; Whitley, D. C.; Winkler, D. A. Use of Automatic Relevance Determination in QSAR Studies Using Bayesian Regularized Neural Networks. J. Chem. Inf. Comput. Sci. 2000, 40, 1423-1430.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1423-1430
-
-
Burden, F.R.1
Ford, M.G.2
Whitley, D.C.3
Winkler, D.A.4
-
47
-
-
0036589313
-
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training set selection
-
Golbraikh, A.; Tropsha, A. Predictive QSAR Modeling Based on Diversity Sampling of Experimental Datasets for the Training Set Selection. J. Comput.-Aided Mol. Des. 2002, 16, 357-369.
-
(2002)
J. Comput.-Aided Mol. Des.
, vol.16
, pp. 357-369
-
-
Golbraikh, A.1
Tropsha, A.2
-
49
-
-
0011479353
-
-
King, R. B., Ed.; Elsevier: Amsterdam, The Netherlands
-
Magnuson, V. R.; Harriss, D. K.; Basak, S. C. Studies in Physical and Theoretical Chemistry; King, R. B., Ed.; Elsevier: Amsterdam, The Netherlands, 1983; pp 178-191.
-
(1983)
Studies in Physical and Theoretical Chemistry
, pp. 178-191
-
-
Magnuson, V.R.1
Harriss, D.K.2
Basak, S.C.3
-
50
-
-
0036708537
-
Selecting screening candidates for kinase and G protein-coupled receptor targets using neural networks
-
Manallack, D. T.; Pitt, W. R.; Gancia, E.; Montana J. G.; Livingstone, D. J.; Ford, M. G.; Whitley, D. C. Selecting Screening Candidates for Kinase and G Protein-Coupled Receptor Targets Using Neural Networks. J. Chem. Inf. Comput. Sci. 2002, 42, 1256-1262.
-
(2002)
J. Chem. Inf. Comput. Sci.
, vol.42
, pp. 1256-1262
-
-
Manallack, D.T.1
Pitt, W.R.2
Gancia, E.3
Montana, J.G.4
Livingstone, D.J.5
Ford, M.G.6
Whitley, D.C.7
-
51
-
-
0344686488
-
Spline-fitting with a genetic algorithm: A method for developing classification structure-activity relationships
-
Sutherland, J. J.; O'Brien, L. A.; Weaver, D. F. Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships. J. Chem. Inf. Comput. Sci. 2003, 43, 1906-1915.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1906-1915
-
-
Sutherland, J.J.1
O'Brien, L.A.2
Weaver, D.F.3
-
52
-
-
0037498043
-
Development of quantitative structure-activity relationships and classification models for anticonvulsant activity of hydantoin analogues
-
Sutherland, J. J.; Weaver, D. F. Development of Quantitative Structure-Activity Relationships and Classification Models for Anticonvulsant Activity of Hydantoin Analogues. J. Chem. Inf. Comput. Sci. 2003, 43, 1028-1036.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1028-1036
-
-
Sutherland, J.J.1
Weaver, D.F.2
-
53
-
-
0346500732
-
A distance measure between models, a tool for similarity/diversity analysis of models population
-
Todeschini, R.; Consonni, V.; Pavan, M. A Distance Measure Between Models, a Tool for Similarity/Diversity Analysis of Models Population. Chemom. Int. Lab. Syst. 2004, 70, 55-61.
-
(2004)
Chemom. Int. Lab. Syst.
, vol.70
, pp. 55-61
-
-
Todeschini, R.1
Consonni, V.2
Pavan, M.3
-
54
-
-
0004137090
-
-
Karcher, W., Devillers, J., Eds.; Kluwer Academic Publishers: London, U.K
-
Broto, P.; Devillers, J. Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology; Karcher, W., Devillers, J., Eds.; Kluwer Academic Publishers: London, U.K., 1990.
-
(1990)
Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology
-
-
Broto, P.1
Devillers, J.2
-
55
-
-
0024715264
-
Molecular identification number for substructure searches
-
Burden, F. R. Molecular Identification Number for Substructure Searches. J. Chem. Inf. Comput. Sci. 1989, 29, 225-227.
-
(1989)
J. Chem. Inf. Comput. Sci.
, vol.29
, pp. 225-227
-
-
Burden, F.R.1
|