-
1
-
-
20044383057
-
Structure-activity relationship studies of chemical mutagens and carcinogens: Mechanistic investigations and prediction approaches
-
Benigni R. (2005) Structure-activity relationship studies of chemical mutagens and carcinogens: mechanistic investigations and prediction approaches. Chem Rev 105:1767-1800
-
(2005)
Chem Rev
, vol.105
, pp. 1767-1800
-
-
Benigni, R.1
-
2
-
-
85040804816
-
Guide to short-term tests for detecting mutagenic and carcinogenic chemicals
-
World Health Organization (WHO)
-
World Health Organization (WHO) (1985) Guide to short-term tests for detecting mutagenic and carcinogenic chemicals. Environmental Health Criteria 51:100-114
-
(1985)
Environ Health Criteria
, vol.51
, pp. 100-114
-
-
-
3
-
-
0000973407
-
Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP
-
Ashby J, Tennant RW (1991) Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP. Mutat Res 257:229-306
-
(1991)
Mutat Res
, vol.257
, pp. 229-306
-
-
Ashby, J.1
Tennant, R.W.2
-
4
-
-
0026729742
-
Testing by artificial intelligence: Computational alternatives to the determination of mutagenicity
-
Klopman G, Rosenkranz HS (1992) Testing by artificial intelligence: Computational alternatives to the determination of mutagenicity. Mutat Res 272:59-71
-
(1992)
Mutat Res
, vol.272
, pp. 59-71
-
-
Klopman, G.1
Rosenkranz, H.S.2
-
5
-
-
0030048695
-
Computer prediction of possible toxic action from chemical structure; An update on the DEREK system
-
Ridings JE, Barratt MD, Cary R, Earnshaw GG, Eggington E, Ellis MK, Judson PN, Langowski JJ, Marchant CA, Payne MP, Watson WP, Yih TD (1996) Computer prediction of possible toxic action from chemical structure; an update on the DEREK system. Toxicology 106:267-279
-
(1996)
Toxicology
, vol.106
, pp. 267-279
-
-
Ridings, J.E.1
Barratt, M.D.2
Cary, R.3
Earnshaw, G.G.4
Eggington, E.5
Ellis, M.K.6
Judson, P.N.7
Langowski, J.J.8
Marchant, C.A.9
Payne, M.P.10
Watson, W.P.11
Yih, T.D.12
-
7
-
-
0027954402
-
Use of SAR in computer-assited prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program
-
Enslein K, Gombar VK, Blake BW (1994) Use of SAR in computer-assited prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program. Mutat Res 305:47-61
-
(1994)
Mutat Res
, vol.305
, pp. 47-61
-
-
Enslein, K.1
Gombar, V.K.2
Blake, B.W.3
-
8
-
-
0037185564
-
Mixture-deconvolution and analysis of Ames mutagenicity data
-
Young SS, Gombar VK, Emptage MR, Cariello NF, Lambert C (2002) Mixture- deconvolution and analysis of Ames mutagenicity data. Chem Intel Lab Sys 60:5-11
-
(2002)
Chem Intel Lab Sys
, vol.60
, pp. 5-11
-
-
Young, S.S.1
Gombar, V.K.2
Emptage, M.R.3
Cariello, N.F.4
Lambert, C.5
-
9
-
-
0036708529
-
Rule extraction from a mutagenicity data set using adaptively grown phylogenetic-like trees
-
Bacha PA, Gruver HS, Den Hartog BK, Tamura SY, Nutt RF (2002) Rule extraction from a mutagenicity data set using adaptively grown phylogenetic-like trees. J Chem Inf Comput Sci 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
-
10
-
-
12144257810
-
Derivation and validation of toxicophores for mutagenicity prediction
-
(a) Kazius J, McGuire R, Bursi R Derivation and validation of toxicophores for mutagenicity prediction, J Med Chem 48 312-320
-
J Med Chem
, vol.48
, pp. 312-320
-
-
Kazius, J.1
McGuire, R.2
Bursi, R.3
-
11
-
-
36148966250
-
-
Data from
-
(b) Data from http://www.cheminformatics.org/
-
-
-
-
12
-
-
4043167653
-
Data mining and machine learning techniques for the identification of mutagenicity: Inducing substructures and structure activity relationships of noncongeneric compounds
-
(a) Helma C, Cramer T, Kramer S, Raedt L (2004) Data mining and machine learning techniques for the identification of mutagenicity: inducing substructures and structure activity relationships of noncongeneric compounds, J Chem Inf Comput Sci 44 1402-1411,
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1402-1411
-
-
Helma, C.1
Cramer, T.2
Kramer, S.3
Raedt, L.4
-
13
-
-
36148946132
-
-
Data from
-
(b) Data from http://www.predictive-toxicology.org/data/cpdb_mutagens/
-
-
-
-
14
-
-
0141890760
-
Predictive toxicology: Benchmarking molecular descriptors and statistical methods
-
(a) Feng J, Lurati L, Ouyang H, Robinson T, Wang Y, Yuan S, Young SS (2003) Predictive toxicology: benchmarking molecular descriptors and statistical methods. J Chem Inf Comput Sci 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
-
15
-
-
36148982739
-
-
Data from
-
(b) Data from http://www.niss.org/publications.html
-
-
-
-
16
-
-
2442538317
-
CISOC-PSCT: A predictive system for carcinogenic toxicity
-
Liao Q, Yao JH, Li F, Yuan SG, Doucet JP, Panaye A, Fan BT (2004) CISOC-PSCT: a predictive system for carcinogenic toxicity. SAR QSAR Environ Res 15:217-235
-
(2004)
SAR QSAR Environ Res
, vol.15
, pp. 217-235
-
-
Liao, Q.1
Yao, J.H.2
Li, F.3
Yuan, S.G.4
Doucet, J.P.5
Panaye, A.6
Fan, B.T.7
-
19
-
-
0344982237
-
Induction of decision trees using fuzzy partitions
-
Myles AJ, Brown SD (2003) Induction of decision trees using fuzzy partitions. J Chemomet 17:531-536
-
(2003)
J Chemomet
, vol.17
, pp. 531-536
-
-
Myles, A.J.1
Brown, S.D.2
-
22
-
-
27144489164
-
A tutorial on support vector machine for pattern recognition
-
Burges CJC (1998) A tutorial on support vector machine for pattern recognition. Data Min. Knowl. Disc 2:121-167
-
(1998)
Data Min Knowl Disc
, vol.2
, pp. 121-167
-
-
Burges, C.J.C.1
-
23
-
-
36148985809
-
-
http://www.mdli.com/products/predictive/toxicity/
-
-
-
-
24
-
-
36148962089
-
-
http://www.mdli.com/products/knowledge/medicinal_chem/
-
-
-
-
25
-
-
36148943627
-
-
http://www.nature.com/nrg/journal/v5/n4/glossary/nrg 1317_glossary.html
-
-
-
-
26
-
-
0033217466
-
Analysis of a large structure/biological activity data set using Recursive Partitioning
-
Rusinko A, Farmen MW, Lambert CG, Brown PL, Young SS (1999) Analysis of a large structure/biological activity data set using Recursive Partitioning. J Chem Inf Comput Sci 39:1017-1026
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 1017-1026
-
-
Rusinko, A.1
Farmen, M.W.2
Lambert, C.G.3
Brown, P.L.4
Young, S.S.5
-
27
-
-
0036489458
-
On combining Recursive Partitioning and Simulated Annealing to detect groups of biologically active compounds
-
Blower P, Fligner M, Verducci J, Bjoraker J (2002) On combining Recursive Partitioning and Simulated Annealing to detect groups of biologically active compounds. J Chem Inf Comput Sci 42:393-404
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 393-404
-
-
Blower, P.1
Fligner, M.2
Verducci, J.3
Bjoraker, J.4
-
28
-
-
0037365123
-
Decision forest: Combining the predictions of multiple independent decision tree models
-
Tong W, Hong H, Fang H, Xie Q, Perkins R (2003) Decision forest: combining the predictions of multiple independent decision tree models. J Chem Inf Comput Sci 43:525-531
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 525-531
-
-
Tong, W.1
Hong, H.2
Fang, H.3
Xie, Q.4
Perkins, R.5
-
29
-
-
11144355186
-
Classification and regression trees-studies of HIV reverse transcriptase inhibitors
-
Daszykowski M, Walczak B, Xu QS, Daeyaert F, de Jonge MR, Heeres J, Koymans LM, Lewi PJ, Vinkers HM, Janssen PA, Massart DL (2004) Classification and Regression Trees-studies of HIV reverse transcriptase inhibitors. J Chem Inf Comput Sci 44:716-726
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 716-726
-
-
Daszykowski, M.1
Walczak, B.2
Xu, Q.S.3
Daeyaert, F.4
De Jonge, M.R.5
Heeres, J.6
Koymans, L.M.7
Lewi, P.J.8
Vinkers, H.M.9
Janssen, P.A.10
Massart, D.L.11
-
30
-
-
2942737435
-
Induction of decision trees via evolutionary programming
-
DeLisle RK, Dixon SL (2004) Induction of Decision Trees via Evolutionary Programming. J Chem Inf Comput Sci 44:862-870
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 862-870
-
-
Delisle, R.K.1
Dixon, S.L.2
-
31
-
-
10044296378
-
Use of classification regression tree in predicting oral absorption in humans
-
Bai JPF, Utis A, Crippen G, He HD, Fischer V, Tullman R, Yin HQ, Hsu CP, Jiang L, Hwang KK (2004) Use of classification regression tree in predicting oral absorption in humans. J Chem Inf Comput Sci 44:2061-2069
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 2061-2069
-
-
Bai, J.P.F.1
Utis, A.2
Crippen, G.3
He, H.D.4
Fischer, V.5
Tullman, R.6
Yin, H.Q.7
Hsu, C.P.8
Jiang, L.9
Hwang, K.K.10
-
32
-
-
0031139832
-
Pruning algorithms for rule learning
-
Furnkranz J (1997) Pruning algorithms for rule learning. Mach Learn 27:139-172
-
(1997)
Mach Learn
, vol.27
, pp. 139-172
-
-
Furnkranz, J.1
-
33
-
-
0034740222
-
Drug design by machine learning: Support Vector Machines for pharmaceutical data analysis
-
Burbidge R, Trotter M, Buxton B, Holden S (2001) Drug design by machine learning: Support Vector Machines for pharmaceutical data analysis. Comput Chem 26:5-14
-
(2001)
Comput Chem
, vol.26
, pp. 5-14
-
-
Burbidge, R.1
Trotter, M.2
Buxton, B.3
Holden, S.4
-
34
-
-
0036827078
-
Prediction of protein retention times in anion-exchange chromatography systems using Support Vector Regression
-
Song M, Breneman CM, Bi J, Sukumar N, Bennett KP, Cramer S, Tugcu N (2002) Prediction of protein retention times in anion-exchange chromatography systems using Support Vector Regression. J Chem Inf Comput Sci 42:1347-1357
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 1347-1357
-
-
Song, M.1
Breneman, C.M.2
Bi, J.3
Sukumar, N.4
Bennett, K.P.5
Cramer, S.6
Tugcu, N.7
-
35
-
-
0036632452
-
Fragment generation and Support Vector Machines for inducing SARs
-
Kramer S, Frank E, Helma C (2002) Fragment generation and Support Vector Machines for inducing SARs. SAR QSAR Environ Res 13:509-523
-
(2002)
SAR QSAR Environ Res
, vol.13
, pp. 509-523
-
-
Kramer, S.1
Frank, E.2
Helma, C.3
-
36
-
-
0344254815
-
Drug discovery using Support Vector Machines. the case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions
-
Zernov VV, Balakin KV, Ivaschenko AA, Savchuk NP, Pletnev IV (2003) Drug discovery using Support Vector Machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions. J Chem Inf Comput Sci 43:2048-2056
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 2048-2056
-
-
Zernov, V.V.1
Balakin, K.V.2
Ivaschenko, A.A.3
Savchuk, N.P.4
Pletnev, I.V.5
-
37
-
-
13844270855
-
Classification of the carcinogenicity of N-Nitroso compounds based on Support Vector Machines and Linear Discriminant Analysis
-
Luan F, Zhang RS, Zhao CY, Yao XJ, Liu MC, Hu ZD, Fan BT (2005) Classification of the carcinogenicity of N-Nitroso compounds based on Support Vector Machines and Linear Discriminant Analysis. Chem Res Toxicol 18:198-203
-
(2005)
Chem Res Toxicol
, vol.18
, pp. 198-203
-
-
Luan, F.1
Zhang, R.S.2
Zhao, C.Y.3
Yao, X.J.4
Liu, M.C.5
Hu, Z.D.6
Fan, B.T.7
-
38
-
-
0345548661
-
Comparison of Support Vector Machine and Artificial Neural Network systems for drug/nondrug classification
-
Byvatov E, Fechner U, Sadowski J, Schneider G (2003) Comparison of Support Vector Machine and Artificial Neural Network systems for drug/nondrug classification. J Chem Inf Comput Sci 43:1882-1889
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 1882-1889
-
-
Byvatov, E.1
Fechner, U.2
Sadowski, J.3
Schneider, G.4
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