-
2
-
-
84870014476
-
Automating knowledge discovery for toxicity prediction using jumping emerging pattern mining
-
Automating knowledge discovery for toxicity prediction using jumping emerging pattern mining. Sherhod R, Gillet VJ, Judson PN, Vessey JD, J Chem Inf Model 2012 52 3074 3087
-
(2012)
J Chem Inf Model
, vol.52
, pp. 3074-3087
-
-
Sherhod, R.1
Gillet, V.J.2
Judson, P.N.3
Vessey, J.D.4
-
3
-
-
79956325797
-
A New emerging pattern mining algorithm and its application in supervised classification
-
Berlin Heidelberg: Springer Zaki MJ, Jeffrey XY, Ravindran B, Pudi V
-
A New emerging pattern mining algorithm and its application in supervised classification. Garcia-Borroto M, Martinez-Trinidad JF, Carrasco-Ochoa JA, Proceedings Pacific-Asia conference on knowledge discovery and data mining Berlin Heidelberg: Springer, Zaki MJ, Jeffrey XY, Ravindran B, Pudi V, 2010 150 157
-
(2010)
Proceedings Pacific-Asia Conference on Knowledge Discovery and Data Mining
, pp. 150-157
-
-
Garcia-Borroto, M.1
Martinez-Trinidad, J.F.2
Carrasco-Ochoa, J.A.3
-
4
-
-
84892637074
-
Automatic knowledge extraction from chemical structures: The case of mutagenicity prediction
-
Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction. Ferrari T, Cattaneo D, Gini G, Golbamaki Bakhtyari N, Manganaro A, Benfenati E, SAR QSAR Environ Res 2013 24 631 649
-
(2013)
SAR QSAR Environ Res
, vol.24
, pp. 631-649
-
-
Ferrari, T.1
Cattaneo, D.2
Gini, G.3
Golbamaki Bakhtyari, N.4
Manganaro, A.5
Benfenati, E.6
-
5
-
-
0036708529
-
Rule extraction from a mutagenicity data set using adaptively grown phylogenetic-like trees
-
Rule extraction from a mutagenicity data set using adaptively grown phylogenetic-like trees. Bacha PA, Gruver HS, Den Hartog BK, Tamura SY, Nutt RF, J Chem Inf Comput Sci 2002 42 1104 1111
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 1104-1111
-
-
Bacha, P.A.1
Gruver, H.S.2
Den Hartog, B.K.3
Tamura, S.Y.4
Nutt, R.F.5
-
7
-
-
84899063889
-
-
Location: Alexandria, Egypt: The 14th International Conference on Computer Theory and applications ICCTA'2004
-
Barakat N, Diederich J, Learning-based rule-extraction from support vector machines Location: Alexandria, Egypt: The 14th International Conference on Computer Theory and applications ICCTA'2004 2004 http://espace.library.uq. edu.au/view/UQ:9625
-
(2004)
Learning-based Rule-extraction from Support Vector Machines
-
-
Barakat, N.1
Diederich, J.2
-
9
-
-
84875330808
-
Neural network rule extraction to detect credit card fraud
-
Springer: Berlin Heidelberg Iliadis L, Jayne C
-
Neural network rule extraction to detect credit card fraud. Ryman-tubb NF, Krause P, Engineering applications of neural networks Springer: Berlin Heidelberg, Iliadis L, Jayne C, 2011
-
(2011)
Engineering Applications of Neural Networks
-
-
Ryman-Tubb, N.F.1
Krause, P.2
-
10
-
-
20444409456
-
Interpreting computational neural network QSAR models: A measure of descriptor importance
-
Interpreting computational neural network QSAR models: a measure of descriptor importance. Guha R, Jurs PC, J Chem Inf Model 2005 45 800 806
-
(2005)
J Chem Inf Model
, vol.45
, pp. 800-806
-
-
Guha, R.1
Jurs, P.C.2
-
11
-
-
0141890762
-
On the physical interpretation of QSAR models
-
On the physical interpretation of QSAR models. Stanton DT, J Chem Inf Comput Sci 2005 43 1423 1433
-
(2005)
J Chem Inf Comput Sci
, vol.43
, pp. 1423-1433
-
-
Stanton, D.T.1
-
12
-
-
80052913976
-
Visual interpretation of Kernel-based prediction models
-
Visual interpretation of Kernel-based prediction models. Hansen K, Baehrens D, Schroeter T, Rupp R, Müller KR, Mol Inform 2011 30 817 826
-
(2011)
Mol Inform
, vol.30
, pp. 817-826
-
-
Hansen, K.1
Baehrens, D.2
Schroeter, T.3
Rupp, R.4
Müller, K.R.5
-
13
-
-
72949101619
-
Interpretation of nonlinear QSAR models applied to Ames mutagenicity data
-
Interpretation of nonlinear QSAR models applied to Ames mutagenicity data. Carlsson L, Helgee EA, Boyer S, J Chem Inf Model 2009 49 2551 2558
-
(2009)
J Chem Inf Model
, vol.49
, pp. 2551-2558
-
-
Carlsson, L.1
Helgee, E.A.2
Boyer, S.3
-
14
-
-
44249116058
-
Hierarchical QSAR technology based on the Simplex representation of molecular structure
-
Hierarchical QSAR technology based on the Simplex representation of molecular structure. Kuz'min VE, Artemenko AG, Muratov EN, J Comput Aided Mol Des 2008 22 403 421
-
(2008)
J Comput Aided Mol des
, vol.22
, pp. 403-421
-
-
Kuz'Min, V.E.1
Artemenko, A.G.2
Muratov, E.N.3
-
15
-
-
66149095480
-
Group-based QSAR (G-QSAR): Mitigating interpretation challenges in QSAR
-
Group-based QSAR (G-QSAR): mitigating interpretation challenges in QSAR. Ajmani S, Jadhav K, Kulkarni SA, QSAR Comb Sci 2009 28 36 51
-
(2009)
QSAR Comb Sci
, vol.28
, pp. 36-51
-
-
Ajmani, S.1
Jadhav, K.2
Kulkarni, S.A.3
-
16
-
-
23844539732
-
Interpreting computational neural network quantitative structure-activity relationship models: A detailed interpretation of the weights and biases
-
Interpreting computational neural network quantitative structure-activity relationship models: a detailed interpretation of the weights and biases. Guha R, Stanton DT, Jurs PC, J Chem Inf Model 2005 45 1109 1121
-
(2005)
J Chem Inf Model
, vol.45
, pp. 1109-1121
-
-
Guha, R.1
Stanton, D.T.2
Jurs, P.C.3
-
17
-
-
0036490199
-
An approach to the interpretation of backpropagation neural network models in QSAR studies
-
An approach to the interpretation of backpropagation neural network models in QSAR studies. Baskin II, Ait AO, Halberstam NM, Palyulin VA, Zefirov NS, SAR QSAR Environ Res 2002 13 35 41
-
(2002)
SAR QSAR Environ Res
, vol.13
, pp. 35-41
-
-
Baskin, I.I.1
Ait, A.O.2
Halberstam, N.M.3
Palyulin, V.A.4
Zefirov, N.S.5
-
18
-
-
27444433232
-
Extraction and visualization of potential pharmacophore points using support vector machines: Application to ligand-based virtual screening for COX-2 inhibitors
-
Extraction and visualization of potential pharmacophore points using support vector machines: application to ligand-based virtual screening for COX-2 inhibitors. Franke L, Byvatov E, Werz O, Steinhilber D, Schneider P, Schneider G, J Med Chem 2005 48 6997 7004
-
(2005)
J Med Chem
, vol.48
, pp. 6997-7004
-
-
Franke, L.1
Byvatov, E.2
Werz, O.3
Steinhilber, D.4
Schneider, P.5
Schneider, G.6
-
19
-
-
84887125467
-
Similarity maps - A visualization strategy for molecular fingerprints and machine-learning methods
-
Similarity maps-a visualization strategy for molecular fingerprints and machine-learning methods. Riniker S, Landrum, J Cheminf 2013 5 43
-
(2013)
J Cheminf
, vol.5
, pp. 43
-
-
Riniker, S.1
Landrum2
-
20
-
-
84899074423
-
Interpretable Ames mutagenicity predictions using statistical learning techniques [abstract]
-
Tallin, Estonia: QSAR2012
-
Interpretable Ames mutagenicity predictions using statistical learning techniques [abstract]. Webb SJ, Krause P, Vessey JD, Handbook of abstracts Tallin, Estonia: QSAR2012 2012 http://qsar2012.ut.ee/
-
(2012)
Handbook of Abstracts
-
-
Webb, S.J.1
Krause, P.2
Vessey, J.D.3
-
21
-
-
84899116758
-
Interpretation of statistical machine learning models for Ames mutagenicity [abstract]
-
Sheffield, UK: The 6th Joint Sheffield Conference on Chemoinformatics
-
Interpretation of statistical machine learning models for Ames mutagenicity [abstract]. Webb SJ, Hanser T, Howlin B, Krause P, Vessey JD, Book of abstracts Sixth Joint Sheffield Conference on Chemoinformatics Sheffield, UK: The 6th Joint Sheffield Conference on Chemoinformatics 2013 http://cisrg.shef.ac.uk/shef2013/
-
(2013)
Book of Abstracts Sixth Joint Sheffield Conference on Chemoinformatics
-
-
Webb, S.J.1
Hanser, T.2
Howlin, B.3
Krause, P.4
Vessey, J.D.5
-
22
-
-
84898789898
-
Universal approach for structural interpretation of QSAR/QSPR models
-
Universal approach for structural interpretation of QSAR/QSPR models. Polishchuk PG, Kuz'min VE, Artemenko AG, Muratov EN, Mol Inform 2013 32 843 853
-
(2013)
Mol Inform
, vol.32
, pp. 843-853
-
-
Polishchuk, P.G.1
Kuz'Min, V.E.2
Artemenko, A.G.3
Muratov, E.N.4
-
24
-
-
0015591140
-
An improved bacterial test system for the detection and classification of mutagens and carcinogens
-
An improved bacterial test system for the detection and classification of mutagens and carcinogens. Ames BN, Proc Natl Acad Sci 1973 70 782 786
-
(1973)
Proc Natl Acad Sci
, vol.70
, pp. 782-786
-
-
Ames, B.N.1
-
25
-
-
84862667032
-
An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential
-
An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential. McCarren P, Springer C, Whitehead L, J Cheminf 2011 3 51
-
(2011)
J Cheminf
, vol.3
, pp. 51
-
-
McCarren, P.1
Springer, C.2
Whitehead, L.3
-
27
-
-
84879557098
-
KNIME: The Konstanz information miner
-
Berlin Heidelberg: Springer Preisach C, Burkhardt H, Schmidt-Thieme L, Decker R
-
KNIME: the Konstanz information miner. Berthold MR, Cebron N, Dill F, Gabriel TR, Kötter T, Meinl T, Ohl P, Sieb C, Thiel K, Wiswedel B, Preisach C, Burkhardt H, Schmidt-Thieme L, Decker R, Data analysis, machine learning and applications Berlin Heidelberg: Springer, Preisach C, Burkhardt H, Schmidt-Thieme L, Decker R, 2008 319 326
-
(2008)
Data Analysis, Machine Learning and Applications
, pp. 319-326
-
-
Berthold, M.R.1
Cebron, N.2
Dill, F.3
Gabriel, T.R.4
Kötter, T.5
Meinl, T.6
Ohl, P.7
Sieb, C.8
Thiel, K.9
Wiswedel, B.10
Preisach, C.11
Burkhardt, H.12
Schmidt-Thieme, L.13
Decker, R.14
-
29
-
-
0037361967
-
The chemistry development Kit (CDK): An open-source java library for chemo- and bioinformatics
-
The chemistry development Kit (CDK): an open-source java library for chemo- and bioinformatics. Steinbeck C, Han Y, Kuhn S, Horlacher O, Luttmann E, Willighagen E, J Chem Inf Comput Sci 2003 43 493 500
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
Han, Y.2
Kuhn, S.3
Horlacher, O.4
Luttmann, E.5
Willighagen, E.6
-
31
-
-
70349910465
-
Benchmark data set for in silico prediction of Ames mutagenicity
-
Benchmark data set for in silico prediction of Ames mutagenicity. Hansen K, Mika S, Schroeter T, Sutter A, ter Laak A, Steger-Hartmann T, Heinrich N, Müller KR, J Chem Inf Model 2009 49 2077 2081
-
(2009)
J Chem Inf Model
, vol.49
, pp. 2077-2081
-
-
Hansen, K.1
Mika, S.2
Schroeter, T.3
Sutter, A.4
Ter Laak, A.5
Steger-Hartmann, T.6
Heinrich, N.7
Müller, K.R.8
-
34
-
-
12144257810
-
Derivation and validation of toxicophores for mutagenicity prediction
-
Derivation and validation of toxicophores for mutagenicity prediction. Kazius J, McGuire R, Bursi R, J Med Chem 2005 48 312 320
-
(2005)
J Med Chem
, vol.48
, pp. 312-320
-
-
Kazius, J.1
McGuire, R.2
Bursi, R.3
-
35
-
-
0141890760
-
Predictive toxicology: Benchmarking molecular descriptors and statistical methods
-
Predictive toxicology: benchmarking molecular descriptors and statistical methods. Feng J, Lurati L, Ouyang H, Robinson T, Wang Y, Yuan S, Young SS, J Chem Inf Comput Sci 2003 43 1463 1470
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 1463-1470
-
-
Feng, J.1
Lurati, L.2
Ouyang, H.3
Robinson, T.4
Wang, Y.5
Yuan, S.6
Young, S.S.7
-
36
-
-
4043167653
-
Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds
-
Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds. Helma C, Cramer T, Kramer S, De Raedt L, J Chem Inf Comput Sci 2004 44 1402 1411
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1402-1411
-
-
Helma, C.1
Cramer, T.2
Kramer, S.3
De Raedt, L.4
-
37
-
-
0001852167
-
Carcinogenic potency database
-
Boca Raton: CRC Press Gold L, Zeiger E
-
Carcinogenic potency database. Gold LS, Slone TH, Ames BN, Manley NB, Garfinkel GB, Rohrbach L, Handbook of carcinogenic potency and genotoxicity databases Boca Raton: CRC Press, Gold L, Zeiger E, 1997 1 106
-
(1997)
Handbook of Carcinogenic Potency and Genotoxicity Databases
, pp. 1-106
-
-
Gold, L.S.1
Slone, T.H.2
Ames, B.N.3
Manley, N.B.4
Garfinkel, G.B.5
Rohrbach, L.6
-
38
-
-
84899054074
-
-
[ https://www.lhasalimited.org/vitic-nexus/ ]
-
Vitic nexus. [ https://www.lhasalimited.org/vitic-nexus/ ]
-
Vitic Nexus
-
-
-
39
-
-
0031191630
-
The use of the area under the ROC curve in the evaluation of machine learning algorithms
-
The use of the area under the ROC curve in the evaluation of machine learning algorithms. Bradley AP, Pattern Recognit 1997 30 1145 1159
-
(1997)
Pattern Recognit
, vol.30
, pp. 1145-1159
-
-
Bradley, A.P.1
-
40
-
-
84897530967
-
Developing the applicability domain of in silico models: Relevance, importance and methods
-
Cambridge: RSC Publishing Cronin MTD, Madden JC
-
Developing the applicability domain of in silico models: relevance, importance and methods. Hewitt M, Ellison CM, In silico toxicology Cambridge: RSC Publishing, Cronin MTD, Madden JC, 2010 301 330
-
(2010)
Silico Toxicology
, pp. 301-330
-
-
Hewitt, M.1
Ellison, C.M.2
-
41
-
-
0000300233
-
Detection of carcinogens as mutagens in the salmonella/microsome test: Assay of 300 chemicals: Discussion
-
"Detection of carcinogens as mutagens in the salmonella/microsome test: assay of 300 chemicals: discussion. McCann J, Proc Natl Acad Sci 1976 73 950 954
-
(1976)
Proc Natl Acad Sci
, vol.73
, pp. 950-954
-
-
McCann, J.1
|