-
3
-
-
0042355457
-
In silico prediction of drug toxicity
-
Dearden JC. In silico prediction of drug toxicity. J Comput Aided Mol Des 2003, 17:119–127.
-
(2003)
J Comput Aided Mol Des
, vol.17
, pp. 119-127
-
-
Dearden, J.C.1
-
5
-
-
38549117345
-
Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach
-
Kapetanovic IM. Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chem Biol Interact 2008, 171:165–176.
-
(2008)
Chem Biol Interact
, vol.171
, pp. 165-176
-
-
Kapetanovic, I.M.1
-
6
-
-
40949161450
-
In silico tools for sharing data and knowledge on toxicity and metabolism: Derek Nexus, Meteor, and Vitic
-
Marchant CA, Briggs KA, Long A. In silico tools for sharing data and knowledge on toxicity and metabolism: Derek Nexus, Meteor, and Vitic. Toxicol Mech Methods 2008, 18:177–187.
-
(2008)
Toxicol Mech Methods
, vol.18
, pp. 177-187
-
-
Marchant, C.A.1
Briggs, K.A.2
Long, A.3
-
7
-
-
32544435283
-
An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods
-
Matthews EJ, Kruhlak NL, Cimino MC, Benz RD, Contrera JF. An analysis of genetic toxicity, reproductive and developmental toxicity, and carcinogenicity data: II. Identification of genotoxicants, reprotoxicants, and carcinogens using in silico methods. Regul Toxicol Pharmacol 2006, 44:97–110.
-
(2006)
Regul Toxicol Pharmacol
, vol.44
, pp. 97-110
-
-
Matthews, E.J.1
Kruhlak, N.L.2
Cimino, M.C.3
Benz, R.D.4
Contrera, J.F.5
-
8
-
-
37848999976
-
In silico methods for early toxicity assessment
-
Merlot C. In silico methods for early toxicity assessment. Curr Opin Drug Discov Dev 2008, 11:80–85.
-
(2008)
Curr Opin Drug Discov Dev
, vol.11
, pp. 80-85
-
-
Merlot, C.1
-
13
-
-
0037364162
-
ADMET in silico modelling: towards prediction paradise?
-
Hvd W, Gifford E. ADMET in silico modelling: towards prediction paradise? Nat Rev Drug Discov 2003, 2:192–204.
-
(2003)
Nat Rev Drug Discov
, vol.2
, pp. 192-204
-
-
Hvd, W.1
Gifford, E.2
-
14
-
-
0037279512
-
Role of predictive metabolism and toxicity modeling in drug discovery – a summary of some recent advancements
-
Wilson AG, White AC, Mueller RA. Role of predictive metabolism and toxicity modeling in drug discovery – a summary of some recent advancements. Curr Opin Drug Discov Dev 2003, 6:123–128.
-
(2003)
Curr Opin Drug Discov Dev
, vol.6
, pp. 123-128
-
-
Wilson, A.G.1
White, A.C.2
Mueller, R.A.3
-
16
-
-
84897526793
-
Statistical methods for continuous measured endpoints in in silico toxicology
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Rowe PH. Statistical methods for continuous measured endpoints in in silico toxicology. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 228–251.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 228-251
-
-
Rowe, P.H.1
-
17
-
-
84897501938
-
Statistical methods for categorised endpoints in in silico toxicology
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Rowe PH. Statistical methods for categorised endpoints in in silico toxicology. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 252–274.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 252-274
-
-
Rowe, P.H.1
-
18
-
-
84987797460
-
-
Toxicity testing overview., (Accessed May 5
-
AltTox. Toxicity testing overview. Available at: http://alttox.org/mapp/toxicity-testing-overview/. (Accessed May 5, 2015).
-
(2015)
-
-
-
19
-
-
84987798756
-
-
What makes chemicals poisonous., (Accessed May 5
-
Canadian Centre for Occupational Health and Safety. What makes chemicals poisonous. Available at: http://www.ccohs.ca/oshanswers/chemicals/poisonou.html. (Accessed May 5, 2015).
-
(2015)
-
-
-
20
-
-
84876742787
-
In silico quantitative structure toxicity relationship of chemical compounds: some case studies
-
Deeb O, Goodarzi M. In silico quantitative structure toxicity relationship of chemical compounds: some case studies. Curr Drug Saf 2012, 7:289–297.
-
(2012)
Curr Drug Saf
, vol.7
, pp. 289-297
-
-
Deeb, O.1
Goodarzi, M.2
-
21
-
-
70449528780
-
In silico toxicology for the pharmaceutical sciences
-
Valerio LG Jr. In silico toxicology for the pharmaceutical sciences. Toxicol Appl Pharmacol 2009, 241:356–370.
-
(2009)
Toxicol Appl Pharmacol
, vol.241
, pp. 356-370
-
-
Valerio, L.G.1
-
22
-
-
84870497766
-
Classification models for safe drug molecules
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Madan AK, Bajaj S, Dureja H. Classification models for safe drug molecules. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 99–124.
-
(2013)
Computational Toxicology
, vol.930
, pp. 99-124
-
-
Madan, A.K.1
Bajaj, S.2
Dureja, H.3
-
23
-
-
84870531264
-
From QSAR to QSIIR: searching for enhanced computational toxicology models
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Zhu H. From QSAR to QSIIR: searching for enhanced computational toxicology models. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 53–65.
-
(2013)
Computational Toxicology
, vol.930
, pp. 53-65
-
-
Zhu, H.1
-
24
-
-
84870531794
-
Mutagenicity, carcinogenicity, and other end points
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Benigni R, Battistelli CL, Bossa C, Colafranceschi M, Tcheremenskaia O. Mutagenicity, carcinogenicity, and other end points. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 67–98.
-
(2013)
Computational Toxicology
, vol.930
, pp. 67-98
-
-
Benigni, R.1
Battistelli, C.L.2
Bossa, C.3
Colafranceschi, M.4
Tcheremenskaia, O.5
-
25
-
-
84890016373
-
Comprehension of drug toxicity: software and databases
-
Toropov AA, Toropova AP, Raska I Jr, Leszczynska D, Leszczynski J. Comprehension of drug toxicity: software and databases. Comput Biol Med 2014, 45:20–25.
-
(2014)
Comput Biol Med
, vol.45
, pp. 20-25
-
-
Toropov, A.A.1
Toropova, A.P.2
Raska, I.3
Leszczynska, D.4
Leszczynski, J.5
-
26
-
-
84856508623
-
The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries
-
Modi S, Hughes M, Garrow A, White A. The value of in silico chemistry in the safety assessment of chemicals in the consumer goods and pharmaceutical industries. Drug Discov Today 2012, 17:134–142.
-
(2012)
Drug Discov Today
, vol.17
, pp. 134-142
-
-
Modi, S.1
Hughes, M.2
Garrow, A.3
White, A.4
-
27
-
-
84870480741
-
Developmental toxicity prediction
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Venkatapathy R, Wang NCY. Developmental toxicity prediction. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 305–340.
-
(2013)
Computational Toxicology
, vol.930
, pp. 305-340
-
-
Venkatapathy, R.1
Wang, N.C.Y.2
-
28
-
-
84870569014
-
Systems toxicology from genes to organs
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Jack J, Wambaugh J, Shah I. Systems toxicology from genes to organs. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 375–397.
-
(2013)
Computational Toxicology
, vol.930
, pp. 375-397
-
-
Jack, J.1
Wambaugh, J.2
Shah, I.3
-
29
-
-
84870502658
-
Agent-based models of cellular systems
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Cannata N, Corradini F, Merelli E, Tesei L. Agent-based models of cellular systems. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 399–426.
-
(2013)
Computational Toxicology
, vol.930
, pp. 399-426
-
-
Cannata, N.1
Corradini, F.2
Merelli, E.3
Tesei, L.4
-
30
-
-
84857806152
-
Comparison and possible use of in silico tools for carcinogenicity within REACH legislation
-
Milan C, Schifanella O, Roncaglioni A, Benfenati E. Comparison and possible use of in silico tools for carcinogenicity within REACH legislation. J Environ Sci Health C Carcinog Ecotoxicol Rev 2011, 29:300–323.
-
(2011)
J Environ Sci Health C Carcinog Ecotoxicol Rev
, vol.29
, pp. 300-323
-
-
Milan, C.1
Schifanella, O.2
Roncaglioni, A.3
Benfenati, E.4
-
32
-
-
84870481142
-
QSAR and metabolic assessment tools in the assessment of genotoxicity
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Worth AP, Lapenna S, Serafimova R. QSAR and metabolic assessment tools in the assessment of genotoxicity. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 125–162.
-
(2013)
Computational Toxicology
, vol.930
, pp. 125-162
-
-
Worth, A.P.1
Lapenna, S.2
Serafimova, R.3
-
33
-
-
84884229956
-
On exploring structure–activity relationships
-
In, Kortagere S, ed., New York, Humana Press
-
Guha R. On exploring structure–activity relationships. In: Kortagere S, ed. In Silico Models for Drug Discovery, vol. 993. New York: Humana Press; 2013, 81–94.
-
(2013)
In Silico Models for Drug Discovery
, vol.993
, pp. 81-94
-
-
Guha, R.1
-
34
-
-
84870563542
-
Methods for building QSARs
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Devillers J. Methods for building QSARs. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 3–27.
-
(2013)
Computational Toxicology
, vol.930
, pp. 3-27
-
-
Devillers, J.1
-
35
-
-
84892978274
-
In silico methods to predict drug toxicity
-
Roncaglioni A, Toropov AA, Toropova AP, Benfenati E. In silico methods to predict drug toxicity. Curr Opin Pharmacol 2013, 13:802–806.
-
(2013)
Curr Opin Pharmacol
, vol.13
, pp. 802-806
-
-
Roncaglioni, A.1
Toropov, A.A.2
Toropova, A.P.3
Benfenati, E.4
-
36
-
-
84902202010
-
Automated detection of structural alerts (chemical fragments) in (eco)toxicology
-
Lepailleur A, Poezevara G, Bureau R. Automated detection of structural alerts (chemical fragments) in (eco)toxicology. Comput Struct Biotechnol J 2013, 5:1–8.
-
(2013)
Comput Struct Biotechnol J
, vol.5
, pp. 1-8
-
-
Lepailleur, A.1
Poezevara, G.2
Bureau, R.3
-
38
-
-
0023856614
-
Chemical structure, Salmonella mutagenicity and extent of carcinogenicity as indicators of genotoxic carcinogenesis among 222 chemicals tested in rodents by the U.S. NCI/NTP
-
Ashby J, Tennant RW. Chemical structure, Salmonella mutagenicity and extent of carcinogenicity as indicators of genotoxic carcinogenesis among 222 chemicals tested in rodents by the U.S. NCI/NTP. Mutat Res 1988, 204:17–115.
-
(1988)
Mutat Res
, vol.204
, pp. 17-115
-
-
Ashby, J.1
Tennant, R.W.2
-
39
-
-
49849084348
-
Structure alerts for carcinogenicity, and the Salmonella assay system: a novel insight through the chemical relational databases technology
-
Benigni R, Bossa C. Structure alerts for carcinogenicity, and the Salmonella assay system: a novel insight through the chemical relational databases technology. Mutat Res 2008, 659:248–261.
-
(2008)
Mutat Res
, vol.659
, pp. 248-261
-
-
Benigni, R.1
Bossa, C.2
-
40
-
-
84987778569
-
-
The OECD QSAR toolbox., (Accessed August 3, 2015).
-
OECD. The OECD QSAR toolbox. 2015. Available at: http://www.oecd.org/chemicalsafety/risk-assessment/theoecdqsartoolbox.htm. (Accessed August 3, 2015).
-
(2015)
-
-
-
41
-
-
84987797487
-
-
Toxtree., (Accessed August 3, 2015).
-
Ideaconsult Ltd. Toxtree. 2013. Available at: http://eurl-ecvam.jrc.ec.europa.eu/laboratories-research/predictive_toxicology/qsar_tools/toxtree. (Accessed August 3, 2015).
-
(2013)
-
-
-
42
-
-
84877658983
-
Nongenotoxic carcinogenicity of chemicals: mechanisms of action and early recognition through a new set of structural alerts
-
Benigni R, Bossa C, Tcheremenskaia O. Nongenotoxic carcinogenicity of chemicals: mechanisms of action and early recognition through a new set of structural alerts. Chem Rev 2013, 113:2940–2957.
-
(2013)
Chem Rev
, vol.113
, pp. 2940-2957
-
-
Benigni, R.1
Bossa, C.2
Tcheremenskaia, O.3
-
43
-
-
84880775670
-
Hepatotoxicity: a scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action
-
Hewitt M, Enoch S, Madden J, Przybylak K, Cronin M. Hepatotoxicity: a scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action. Crit Rev Toxicol 2013, 43:537–558.
-
(2013)
Crit Rev Toxicol
, vol.43
, pp. 537-558
-
-
Hewitt, M.1
Enoch, S.2
Madden, J.3
Przybylak, K.4
Cronin, M.5
-
44
-
-
0026699107
-
Interaction of cytotoxic agents: a rule-based system for computer-assisted cell survival analysis
-
Gentile F, Chiatti L, Mauro F, Briganti G, Floridi A, Benassi M. Interaction of cytotoxic agents: a rule-based system for computer-assisted cell survival analysis. Anticancer Res 1992, 12:637–643.
-
(1992)
Anticancer Res
, vol.12
, pp. 637-643
-
-
Gentile, F.1
Chiatti, L.2
Mauro, F.3
Briganti, G.4
Floridi, A.5
Benassi, M.6
-
45
-
-
34249058685
-
Evaluation of SARs for the prediction of skin irritation/corrosion potential: structural inclusion rules in the BfR decision support system
-
Saliner A, Tsakovska I, Pavan M, Patlewicz G, Worth A. Evaluation of SARs for the prediction of skin irritation/corrosion potential: structural inclusion rules in the BfR decision support system. SAR QSAR Environ Res 2007, 18:331–342.
-
(2007)
SAR QSAR Environ Res
, vol.18
, pp. 331-342
-
-
Saliner, A.1
Tsakovska, I.2
Pavan, M.3
Patlewicz, G.4
Worth, A.5
-
46
-
-
34249015254
-
Evaluation of SARs for the prediction of eye irritation/corrosion potential: structural inclusion rules in the BfR decision support system
-
Tsakovska I, Saliner A, Netzeva T, Pavan M, Worth A. Evaluation of SARs for the prediction of eye irritation/corrosion potential: structural inclusion rules in the BfR decision support system. SAR QSAR Environ Res 2007, 18:221–235.
-
(2007)
SAR QSAR Environ Res
, vol.18
, pp. 221-235
-
-
Tsakovska, I.1
Saliner, A.2
Netzeva, T.3
Pavan, M.4
Worth, A.5
-
47
-
-
12344304313
-
Development and prevalidation of a list of structure-activity relationship rules to be used in expert systems for prediction of the skin-sensitising properties of chemicals
-
Gerner I, Barratt M, Zinke S, Schlegel K, Schlede E. Development and prevalidation of a list of structure-activity relationship rules to be used in expert systems for prediction of the skin-sensitising properties of chemicals. Altern Lab Anim 2004, 32:487–509.
-
(2004)
Altern Lab Anim
, vol.32
, pp. 487-509
-
-
Gerner, I.1
Barratt, M.2
Zinke, S.3
Schlegel, K.4
Schlede, E.5
-
48
-
-
84987846067
-
Oncologic: a mechanism based expert system for predicting the carcinogenic potential of chemicals
-
In, Helma C, ed., Boca Raton, FL, CRC Press
-
Woo YT, Lai DY. Oncologic: a mechanism based expert system for predicting the carcinogenic potential of chemicals. In: Helma C, ed. Predictive Toxicology - The Book. Boca Raton, FL: CRC Press; 2005.
-
(2005)
Predictive Toxicology - The Book
-
-
Woo, Y.T.1
Lai, D.Y.2
-
49
-
-
84987812413
-
-
Derek Nexus. 2014., (Accessed on August 3, 2015).
-
Lhasa Limited. Derek Nexus. 2014. Available at: http://www.lhasalimited.org/products/derek-nexus.htm. (Accessed on August 3, 2015).
-
-
-
-
50
-
-
84987812408
-
-
HazardExpert Pro. 2013., (Accessed August 3, 2015).
-
CompuDrug Ltd. HazardExpert Pro. 2013. Available at: http://www.compudrug.com/hazardexpertpro. (Accessed August 3, 2015).
-
-
-
-
51
-
-
84987812398
-
-
Meteor Nexus. 2014., (Accessed August 3, 2015).
-
Lhasa Limited. Meteor Nexus. 2014. Available at: http://www.lhasalimited.org/products/meteor-nexus.htm. (Accessed August 3, 2015).
-
-
-
-
52
-
-
0021529312
-
Artificial intelligence approach to structure-activity studies. computer automated structure evaluation of biological activity of organic molecules
-
1984
-
Klopman G. Artificial intelligence approach to structure-activity studies. computer automated structure evaluation of biological activity of organic molecules. J Am Chem Soc 1984, 106:7315–7321.
-
J Am Chem Soc
, vol.106
, pp. 7315-7321
-
-
Klopman, G.1
-
53
-
-
0034320172
-
Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds
-
Poroikov VV, Filimonov DA, Borodina YV, Lagunin AA, Kos A. Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds. J Chem Inf Model 2000, 40:1349–1355.
-
(2000)
J Chem Inf Model
, vol.40
, pp. 1349-1355
-
-
Poroikov, V.V.1
Filimonov, D.A.2
Borodina, Y.V.3
Lagunin, A.A.4
Kos, A.5
-
54
-
-
55949106983
-
Structure-activity relationship analysis of rat mammary carcinogens
-
Cunningham AR, Moss ST, Iype SA, Qian G, Qamar S, Cunningham SL. Structure-activity relationship analysis of rat mammary carcinogens. Chem Res Toxicol 2008, 21:1970–1982.
-
(2008)
Chem Res Toxicol
, vol.21
, pp. 1970-1982
-
-
Cunningham, A.R.1
Moss, S.T.2
Iype, S.A.3
Qian, G.4
Qamar, S.5
Cunningham, S.L.6
-
55
-
-
2442483205
-
Mining molecular fragments: finding relevant substructures of molecules
-
In, Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds., Maebashi City, Japan., Piscataway, NJ, IEEE
-
Borgelt C, Berthold MR. Mining molecular fragments: finding relevant substructures of molecules. In: Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds. IEEE International Conference on Data Mining, Maebashi City, Japan. Piscataway, NJ: IEEE; 2002, 51–58.
-
(2002)
IEEE International Conference on Data Mining
, pp. 51-58
-
-
Borgelt, C.1
Berthold, M.R.2
-
56
-
-
78149333073
-
gSpan: graph-based substructure pattern mining
-
In, Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds., Maebashi City, Japan., Piscataway, NJ, IEEE
-
Yan X, Han J. gSpan: graph-based substructure pattern mining. In: Kumar V, Tsurnoto S, Zhong N, Yu PS, Wu X, eds. IEEE International Conference on Data Mining, Maebashi City, Japan. Piscataway, NJ: IEEE; 2002, 721–724.
-
(2002)
IEEE International Conference on Data Mining
, pp. 721-724
-
-
Yan, X.1
Han, J.2
-
57
-
-
78149328300
-
Efficient mining of frequent subgraph in the presence of isomorphism
-
In, Wu X, Tuzhilin A, eds., Melbourne, FL. Washington, DC IEEE Computer Society;
-
Huan J, Wang W, Prins J. Efficient mining of frequent subgraph in the presence of isomorphism. In: Wu X, Tuzhilin A, eds. Proceedings of the Third IEEE International Conference on Data Mining, Melbourne, FL. Washington, DC: IEEE Computer Society; 2003, 549–552.
-
(2003)
Proceedings of the Third IEEE International Conference on Data Mining
, pp. 549-552
-
-
Huan, J.1
Wang, W.2
Prins, J.3
-
58
-
-
12244294066
-
A Quickstart in frequent structure mining can make a Difference
-
In, Kohavi R, Gehrke J, DuMouchel W, Ghosh J, eds., Seattle, WA, New York, NY ACM;
-
Nijssen S, Kok JN. A Quickstart in frequent structure mining can make a Difference. In: Kohavi R, Gehrke J, DuMouchel W, Ghosh J, eds. Proceedings of the Tenth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining, Seattle, WA. New York, NY: ACM; 2004, 647–652.
-
(2004)
Proceedings of the Tenth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining
, pp. 647-652
-
-
Nijssen, S.1
Kok, J.N.2
-
59
-
-
84887823776
-
Chemical category formation and read-across for the prediction of toxicity
-
In, Puzyn T, Leszczynski J, Cronin MT, eds., Dordrecht, Netherlands, Springer
-
Enoch SJ. Chemical category formation and read-across for the prediction of toxicity. In: Puzyn T, Leszczynski J, Cronin MT, eds. Recent Advances in QSAR Studies, vol. 8. Dordrecht, Netherlands: Springer; 2009, 209–219.
-
(2009)
Recent Advances in QSAR Studies
, vol.8
, pp. 209-219
-
-
Enoch, S.J.1
-
60
-
-
84897497330
-
Open source tools for read-across and category formation
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Jeliazkova N, Jaworska J, Worth AP. Open source tools for read-across and category formation. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 408–445.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 408-445
-
-
Jeliazkova, N.1
Jaworska, J.2
Worth, A.P.3
-
62
-
-
84897479087
-
An introduction to read-across for the prediction of the effects of chemicals
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Dimitrov S, Mekenyan O. An introduction to read-across for the prediction of the effects of chemicals. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 372–384.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 372-384
-
-
Dimitrov, S.1
Mekenyan, O.2
-
63
-
-
77955919399
-
Use of read-across and tiered exposure assessment in risk assessment under REACH – a case study on a phase-in substance
-
Vink SR, Mikkers J, Bouwman T, Marquart H, Kroese ED. Use of read-across and tiered exposure assessment in risk assessment under REACH – a case study on a phase-in substance. Regul Toxicol Pharmacol 2010, 58:64–71.
-
(2010)
Regul Toxicol Pharmacol
, vol.58
, pp. 64-71
-
-
Vink, S.R.1
Mikkers, J.2
Bouwman, T.3
Marquart, H.4
Kroese, E.D.5
-
64
-
-
84906060674
-
Automated and reproducible read-across like models for predicting carcinogenic potency
-
Piparo EL, Maunz A, Helma C, Vorgrimmler D, Schilter B. Automated and reproducible read-across like models for predicting carcinogenic potency. Regul Toxicol Pharmacol 2014, 70:370–378.
-
(2014)
Regul Toxicol Pharmacol
, vol.70
, pp. 370-378
-
-
Piparo, E.L.1
Maunz, A.2
Helma, C.3
Vorgrimmler, D.4
Schilter, B.5
-
65
-
-
84877127582
-
Read-across estimates of aquatic toxicity for selected fragrances
-
Rorije E, Aldenberg T, Peijnenburg W. Read-across estimates of aquatic toxicity for selected fragrances. Altern Lab Anim 2013, 41:77–90.
-
(2013)
Altern Lab Anim
, vol.41
, pp. 77-90
-
-
Rorije, E.1
Aldenberg, T.2
Peijnenburg, W.3
-
66
-
-
33749857464
-
A category approach for reproductive effects of phthalates
-
Fabjan E, Hulzebos E, Mennes W, Piersma A. A category approach for reproductive effects of phthalates. Crit Rev Toxicol 2006, 36:695–726.
-
(2006)
Crit Rev Toxicol
, vol.36
, pp. 695-726
-
-
Fabjan, E.1
Hulzebos, E.2
Mennes, W.3
Piersma, A.4
-
67
-
-
41649114183
-
Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition
-
Enoch S, Cronin M, Schultz W, Madden J. Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition. Chem Res Toxicol 2008, 21:513–520.
-
(2008)
Chem Res Toxicol
, vol.21
, pp. 513-520
-
-
Enoch, S.1
Cronin, M.2
Schultz, W.3
Madden, J.4
-
68
-
-
58149085640
-
Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of alpha,beta-unsaturated carbonyl compounds
-
Koleva Y, Madden J, Cronin M. Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of alpha,beta-unsaturated carbonyl compounds. Chem Res Toxicol 2008, 21:2300–2312.
-
(2008)
Chem Res Toxicol
, vol.21
, pp. 2300-2312
-
-
Koleva, Y.1
Madden, J.2
Cronin, M.3
-
69
-
-
47349112107
-
Toxmatch-a new software tool to aid in the development and evaluation of chemically similar groups
-
Patlewicz G, Jeliazkova N, Saliner AG, Worth A. Toxmatch-a new software tool to aid in the development and evaluation of chemically similar groups. SAR QSAR Environ Res 2008, 19:397–412.
-
(2008)
SAR QSAR Environ Res
, vol.19
, pp. 397-412
-
-
Patlewicz, G.1
Jeliazkova, N.2
Saliner, A.G.3
Worth, A.4
-
70
-
-
84987827029
-
-
AMBIT., (Accessed August 3, 2015).
-
Ideaconsult Ltd. AMBIT. 2005. Available at: http://ambit.sourceforge.net/index.html. (Accessed August 3, 2015).
-
(2005)
-
-
-
71
-
-
84987797955
-
-
AMBIT discovery., (Accessed August 3, 2015).
-
Ideaconsult Ltd. AMBIT discovery. 2005. Available at: http://ambit.sourceforge.net/download_ambitdiscovery.html. (Accessed August 3, 2015).
-
(2005)
-
-
-
72
-
-
84987779725
-
-
Analog identification methodology (AIM)., (Accessed August 3, 2015).
-
EPA Office of Pollution Prevention and Toxics (OPPT). Analog identification methodology (AIM). 2013. Available at: http://www.epa.gov/oppt/sf/tools/aim.htm. (Accessed August 3, 2015).
-
(2013)
-
-
-
73
-
-
41049117650
-
Toxicity data informatics: supporting a new paradigm for toxicity prediction
-
Richard A, Yang C, Judson R. Toxicity data informatics: supporting a new paradigm for toxicity prediction. Toxicol Mech Methods 2008, 18:103–118.
-
(2008)
Toxicol Mech Methods
, vol.18
, pp. 103-118
-
-
Richard, A.1
Yang, C.2
Judson, R.3
-
74
-
-
84987827034
-
-
ChemIDplus. 2015., (Accessed August 3, 2015).
-
U.S. National Library of Medicine. ChemIDplus. 2015. Available at: http://chem.sis.nlm.nih.gov/chemidplus/. (Accessed August 3, 2015).
-
-
-
-
75
-
-
84870552619
-
Modeling for regulatory purposes (risk and safety assessment)
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
El-Masri H. Modeling for regulatory purposes (risk and safety assessment). In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 297–303.
-
(2013)
Computational Toxicology
, vol.930
, pp. 297-303
-
-
El-Masri, H.1
-
76
-
-
0001651062
-
The calculation of the time mortality curve
-
Bliss CI, Steven WL. The calculation of the time mortality curve. Ann Appl Biol 1937, 24:815–852.
-
(1937)
Ann Appl Biol
, vol.24
, pp. 815-852
-
-
Bliss, C.I.1
Steven, W.L.2
-
77
-
-
24644474609
-
Concentration–time–response modeling for acute and short-term exposures
-
Brown KG, Foureman GL. Concentration–time–response modeling for acute and short-term exposures. Regul Toxicol Pharmacol 2005, 43:45–54.
-
(2005)
Regul Toxicol Pharmacol
, vol.43
, pp. 45-54
-
-
Brown, K.G.1
Foureman, G.L.2
-
78
-
-
0034648284
-
Haber's rule: a special case in a family of curves relating concentration and duration of exposure to a fixed level of response for a given endpoint
-
Miller FJ, Schlosser PM, Janszen DB. Haber's rule: a special case in a family of curves relating concentration and duration of exposure to a fixed level of response for a given endpoint. Toxicol Appl Pharmacol 2000, 149:21–34.
-
(2000)
Toxicol Appl Pharmacol
, vol.149
, pp. 21-34
-
-
Miller, F.J.1
Schlosser, P.M.2
Janszen, D.B.3
-
79
-
-
0000650558
-
The relation between exposure time, concentration and toxicity in experiments on insecticides
-
Bliss CI. The relation between exposure time, concentration and toxicity in experiments on insecticides. Ann Entomol Soc Am 1940, 33:721–766.
-
(1940)
Ann Entomol Soc Am
, vol.33
, pp. 721-766
-
-
Bliss, C.I.1
-
80
-
-
0000121040
-
The calculation of the dosage-mortality curve
-
Bliss CI. The calculation of the dosage-mortality curve. Ann Appl Biol 1935, 22:134–167.
-
(1935)
Ann Appl Biol
, vol.22
, pp. 134-167
-
-
Bliss, C.I.1
-
81
-
-
38549162759
-
CEBS—chemical effects in biological systems: a public data repository integrating study design and toxicity data with microarray and proteomics data
-
Waters M, Stasiewicz S, Merrick A, Tomer K, Bushel P, Paules R, Stegman N, Nehls G, Yost K, Johnson C, et al. CEBS—chemical effects in biological systems: a public data repository integrating study design and toxicity data with microarray and proteomics data. Nucleic Acids Res 2008, 36:D892–D900.
-
(2008)
Nucleic Acids Res
, vol.36
, pp. D892-D900
-
-
Waters, M.1
Stasiewicz, S.2
Merrick, A.3
Tomer, K.4
Bushel, P.5
Paules, R.6
Stegman, N.7
Nehls, G.8
Yost, K.9
Johnson, C.10
-
82
-
-
54949108677
-
PubChem: integrated platform of small molecules and biological activities
-
In, Wheeler RA, Spellmeyer DC, eds., Amsterdam, Netherlands Elsevier B.V.;
-
Bolton EE, Wang Y, Thiessen PA, Bryant SH. PubChem: integrated platform of small molecules and biological activities. In: Wheeler RA, Spellmeyer DC, eds. Annual Reports in Computational Chemistry, vol. 4. Amsterdam, Netherlands: Elsevier B.V.; 2008, 217–241.
-
(2008)
Annual Reports in Computational Chemistry
, vol.4
, pp. 217-241
-
-
Bolton, E.E.1
Wang, Y.2
Thiessen, P.A.3
Bryant, S.H.4
-
83
-
-
84863298868
-
Aggregating data for computational toxicology applications: the U.S. Environmental Protection Agency (EPA) aggregated computational toxicology resource (ACToR) system
-
Judson RS, Martin MT, Egeghy P, Gangwal S, Reif DM, Kothiya P, Wolf M, Cathey T, Transue T, Smith D, et al. Aggregating data for computational toxicology applications: the U.S. Environmental Protection Agency (EPA) aggregated computational toxicology resource (ACToR) system. Int J Mol Sci 2012, 13:1805–1831.
-
(2012)
Int J Mol Sci
, vol.13
, pp. 1805-1831
-
-
Judson, R.S.1
Martin, M.T.2
Egeghy, P.3
Gangwal, S.4
Reif, D.M.5
Kothiya, P.6
Wolf, M.7
Cathey, T.8
Transue, T.9
Smith, D.10
-
84
-
-
84921737592
-
Dose–response of acute urinary toxicity of long-course preoperative chemoradiotherapy for rectal cancer
-
Appelt A, Bentzen S, Jakobsen A, Vogelius I. Dose–response of acute urinary toxicity of long-course preoperative chemoradiotherapy for rectal cancer. Acta Oncol 2015, 54:179–186.
-
(2015)
Acta Oncol
, vol.54
, pp. 179-186
-
-
Appelt, A.1
Bentzen, S.2
Jakobsen, A.3
Vogelius, I.4
-
85
-
-
69449092971
-
Dose–response and operational thresholds/NOAELs for in vitro mutagenic effects from DNA-reactive mutagens, MMS and MNU
-
Pottenger L, Schisler M, Zhang F, Bartels M, Fontaine D, McFadden L, Gollapudi BB. Dose–response and operational thresholds/NOAELs for in vitro mutagenic effects from DNA-reactive mutagens, MMS and MNU. Mutat Res 2009, 678:138–147.
-
(2009)
Mutat Res
, vol.678
, pp. 138-147
-
-
Pottenger, L.1
Schisler, M.2
Zhang, F.3
Bartels, M.4
Fontaine, D.5
McFadden, L.6
Gollapudi, B.B.7
-
86
-
-
70349349176
-
Summary of dose–response modeling for developmental toxicity studies
-
Hunt D, Rai S, Li C. Summary of dose–response modeling for developmental toxicity studies. Dose Response 2008, 6:352–368.
-
(2008)
Dose Response
, vol.6
, pp. 352-368
-
-
Hunt, D.1
Rai, S.2
Li, C.3
-
87
-
-
84907014905
-
Using PBPK guided “Body-on-a-Chip” systems to predict mammalian response to drug and chemical exposure
-
Sung JH, Srinivasan B, Esch MB, McLamb WT, Bernabini C, Shuler ML, Hickman JJ. Using PBPK guided “Body-on-a-Chip” systems to predict mammalian response to drug and chemical exposure. Exp Biol Med 2014, 239:1225–1239.
-
(2014)
Exp Biol Med
, vol.239
, pp. 1225-1239
-
-
Sung, J.H.1
Srinivasan, B.2
Esch, M.B.3
McLamb, W.T.4
Bernabini, C.5
Shuler, M.L.6
Hickman, J.J.7
-
88
-
-
84878746859
-
Tracer-kinetic modeling of dynamic contrast-enhanced MRI and CT: a primer
-
Ingrisch M, Sourbron S. Tracer-kinetic modeling of dynamic contrast-enhanced MRI and CT: a primer. J Pharmacokinet Pharmacodyn 2013, 40:281–300.
-
(2013)
J Pharmacokinet Pharmacodyn
, vol.40
, pp. 281-300
-
-
Ingrisch, M.1
Sourbron, S.2
-
89
-
-
0037403960
-
Diversity of mechanism-based pharmacodynamic models
-
Mager DE, Wyska E, Jusko WJ. Diversity of mechanism-based pharmacodynamic models. Drug Metab Dispos 2003, 31:510–519.
-
(2003)
Drug Metab Dispos
, vol.31
, pp. 510-519
-
-
Mager, D.E.1
Wyska, E.2
Jusko, W.J.3
-
90
-
-
0035796786
-
Mode of action and tissue dosimetry in current and future risk assessments
-
Andersen ME, Dennison JE. Mode of action and tissue dosimetry in current and future risk assessments. Sci Total Environ 2001, 274:3–14.
-
(2001)
Sci Total Environ
, vol.274
, pp. 3-14
-
-
Andersen, M.E.1
Dennison, J.E.2
-
91
-
-
77951702256
-
What role for biologically based dose–response models in estimating low-dose risk?
-
Crump KS, Chen C, Chiu WA, Louis TA, Portier CJ, Subramaniam RP, White PD. What role for biologically based dose–response models in estimating low-dose risk? Environ Health Perspect 2010, 118:585–588.
-
(2010)
Environ Health Perspect
, vol.118
, pp. 585-588
-
-
Crump, K.S.1
Chen, C.2
Chiu, W.A.3
Louis, T.A.4
Portier, C.J.5
Subramaniam, R.P.6
White, P.D.7
-
92
-
-
0035042743
-
Applications of mechanistic data in risk assessment: the past, present, and future
-
Haber LT, Maier A, Zhao Q, Dollarhide JS, Savage RE, Dourson ML. Applications of mechanistic data in risk assessment: the past, present, and future. Toxicol Sci 2001, 61:32–39.
-
(2001)
Toxicol Sci
, vol.61
, pp. 32-39
-
-
Haber, L.T.1
Maier, A.2
Zhao, Q.3
Dollarhide, J.S.4
Savage, R.E.5
Dourson, M.L.6
-
93
-
-
84870565784
-
Biomonitoring-based environmental public health indicators
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Egorov AI, Dalbokova D, Krzyzanowski M. Biomonitoring-based environmental public health indicators. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 275–293.
-
(2013)
Computational Toxicology
, vol.930
, pp. 275-293
-
-
Egorov, A.I.1
Dalbokova, D.2
Krzyzanowski, M.3
-
94
-
-
84870572573
-
Bayesian inference
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Bois FY. Bayesian inference. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 597–636.
-
(2013)
Computational Toxicology
, vol.930
, pp. 597-636
-
-
Bois, F.Y.1
-
95
-
-
84873729935
-
Vancomycin therapeutics and monitoring: a contemporary approach
-
Avent ML, Vaska VL, Rogers BA, Cheng AC, van Hal SJ, Holmes NE, Howden BP, Paterson DL. Vancomycin therapeutics and monitoring: a contemporary approach. Intern Med J 2013, 43:110–119.
-
(2013)
Intern Med J
, vol.43
, pp. 110-119
-
-
Avent, M.L.1
Vaska, V.L.2
Rogers, B.A.3
Cheng, A.C.4
van Hal, S.J.5
Holmes, N.E.6
Howden, B.P.7
Paterson, D.L.8
-
96
-
-
84987786598
-
-
Phoenix WinNonlin. 2015., (Accessed August 3, 2015).
-
Certara. Phoenix WinNonlin. 2015. Available at: https://www.certara.com/products/pkpd/phx-wnl. (Accessed August 3, 2015).
-
-
-
-
97
-
-
84987797313
-
-
Kinetica., (Accessed August 3, 2015).
-
Thermo Scientific. Kinetica. 2007. Available at: http://www.thermoscientific.com/content/tfs/en/product/kinetica-software-pk-pd-data-analysis-simulation-reporting.html. (Accessed August 3, 2015).
-
(2007)
-
-
-
98
-
-
84987814530
-
-
ADAPT 5 user's guide pharmacokinetic/pharmacodynamic systems analysis software., (Accessed August 3, 2015).
-
D'Argenio DZ, Schumitzky A, Wang X. ADAPT 5 user's guide: pharmacokinetic/pharmacodynamic systems analysis software. 2009. Available at: http://bmsr.usc.edu/software/adapt/. (Accessed August 3, 2015).
-
(2009)
-
-
D'Argenio, D.Z.1
Schumitzky, A.2
Wang, X.3
-
99
-
-
33745340354
-
Steady-state solutions to PBPK models and their applications to risk assessment I: route-to-route extrapolation of volatile chemicals
-
Chiu WA, White P. Steady-state solutions to PBPK models and their applications to risk assessment I: route-to-route extrapolation of volatile chemicals. Risk Anal 2006, 26:769–780.
-
(2006)
Risk Anal
, vol.26
, pp. 769-780
-
-
Chiu, W.A.1
White, P.2
-
100
-
-
0029086832
-
Development of physiologically based pharmacokinetic and physiologically based pharmacodynamic models for applications in toxicology and risk assessment
-
Andersen M. Development of physiologically based pharmacokinetic and physiologically based pharmacodynamic models for applications in toxicology and risk assessment. Toxicol Lett 1995, 79:35–44.
-
(1995)
Toxicol Lett
, vol.79
, pp. 35-44
-
-
Andersen, M.1
-
101
-
-
34547592376
-
Research toward the development of a biologically based dose response assessment for inorganic arsenic carcinogenicity: a progress report
-
Clewell HJ, Thomas RS, Gentry PR, Crump KS, Kenyon EM, El-Masri HA, Yager JW. Research toward the development of a biologically based dose response assessment for inorganic arsenic carcinogenicity: a progress report. Toxicol Appl Pharmacol 2007, 222:388–398.
-
(2007)
Toxicol Appl Pharmacol
, vol.222
, pp. 388-398
-
-
Clewell, H.J.1
Thomas, R.S.2
Gentry, P.R.3
Crump, K.S.4
Kenyon, E.M.5
El-Masri, H.A.6
Yager, J.W.7
-
102
-
-
34147141555
-
Assessment factors – applications in health risk assessment of chemicals
-
Falk-Filipsson A, Hanberg A, Victorin K, Warholm M, Wallén M. Assessment factors – applications in health risk assessment of chemicals. Environ Res 2007, 104:108–127.
-
(2007)
Environ Res
, vol.104
, pp. 108-127
-
-
Falk-Filipsson, A.1
Hanberg, A.2
Victorin, K.3
Warholm, M.4
Wallén, M.5
-
103
-
-
84880145872
-
Dispelling urban myths about default uncertainty factors in chemical risk assessment – sufficient protection against mixture effects?
-
Martin OV, Martin S, Kortenkamp A. Dispelling urban myths about default uncertainty factors in chemical risk assessment – sufficient protection against mixture effects? Environ Health 2013, 12:53.
-
(2013)
Environ Health
, vol.12
, pp. 53
-
-
Martin, O.V.1
Martin, S.2
Kortenkamp, A.3
-
104
-
-
77957338946
-
Proposal of new uncertainty factor application to derive tolerable daily intake
-
Hasegawa R, Hirata-Koizumi M, Dourson ML, Parker A, Sweeney LM, Nishikawa A, Yoshida M, Ono A, Hirose A. Proposal of new uncertainty factor application to derive tolerable daily intake. Regul Toxicol Pharmacol 2010, 58:237–242.
-
(2010)
Regul Toxicol Pharmacol
, vol.58
, pp. 237-242
-
-
Hasegawa, R.1
Hirata-Koizumi, M.2
Dourson, M.L.3
Parker, A.4
Sweeney, L.M.5
Nishikawa, A.6
Yoshida, M.7
Ono, A.8
Hirose, A.9
-
105
-
-
79952117852
-
The ups and downs of structure-activity landscapes
-
In, Bajorath J, ed., New York, Humana Press
-
Guha R. The ups and downs of structure-activity landscapes. In: Bajorath J, ed. Chemoinformatics and Computational Chemical Biology, vol. 672. New York: Humana Press; 2011, 101–117.
-
(2011)
Chemoinformatics and Computational Chemical Biology
, vol.672
, pp. 101-117
-
-
Guha, R.1
-
106
-
-
34447521097
-
Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficients
-
Hansch C, Maloney PP, Fujita T, Muir RM. Correlation of biological activity of phenoxyacetic acids with hammett substituent constants and partition coefficients. Nature 1962, 194:178–180.
-
(1962)
Nature
, vol.194
, pp. 178-180
-
-
Hansch, C.1
Maloney, P.P.2
Fujita, T.3
Muir, R.M.4
-
107
-
-
84870526047
-
On the development and validation of QSAR models
-
In, Reisfeld B, Mayeno AN, eds., New York, Humana Press
-
Gramatica P. On the development and validation of QSAR models. In: Reisfeld B, Mayeno AN, eds. Computational Toxicology, vol. 930. New York: Humana Press; 2013, 499–526.
-
(2013)
Computational Toxicology
, vol.930
, pp. 499-526
-
-
Gramatica, P.1
-
108
-
-
84897565570
-
Using in silico toxicity predictions: case studies for skin sensitisation
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Cronin MTD, Madden JC. Using in silico toxicity predictions: case studies for skin sensitisation. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 606–621.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 606-621
-
-
Cronin, M.T.D.1
Madden, J.C.2
-
109
-
-
84987819873
-
-
TOPKAT (TOxicity Prediction by Komputer Assisted Technology). 2015., (Accessed August 3, 2015).
-
Accelrys. TOPKAT (TOxicity Prediction by Komputer Assisted Technology). 2015. Available at: http://accelrys.com/products/discovery-studio/admet.html. (Accessed August 3, 2015).
-
-
-
-
110
-
-
84987817406
-
-
CRS4, KnowledgeMiner Software, Kemijski inštitut, Kode S.R.L., Politecnico di Milano, US EPA, UK FERA. VEGA. 2015., (Accessed August 3, 2015).
-
IRCCS - Istituto di Ricerche Farmacologiche Mario Negri, CRS4, KnowledgeMiner Software, Kemijski inštitut, Kode S.R.L., Politecnico di Milano, US EPA, UK FERA. VEGA. 2015. Available at: http://www.vega-qsar.eu/. (Accessed August 3, 2015).
-
-
-
-
111
-
-
0032619762
-
Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR
-
Greene N, Judson PN, Langowski JJ, Marchant CA. Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR. SAR QSAR Environ Res 1999, 10:299–314.
-
(1999)
SAR QSAR Environ Res
, vol.10
, pp. 299-314
-
-
Greene, N.1
Judson, P.N.2
Langowski, J.J.3
Marchant, C.A.4
-
112
-
-
42749092988
-
The importance of the domain of applicability in QSAR modeling
-
Weaver S, Gleeson MP. The importance of the domain of applicability in QSAR modeling. J Mol Graph Model 2008, 26:1315–1326.
-
(2008)
J Mol Graph Model
, vol.26
, pp. 1315-1326
-
-
Weaver, S.1
Gleeson, M.P.2
-
113
-
-
38149103482
-
How meaningful are the results of nanotoxicity studies in the absence of adequate material characterization?
-
Warheit DB. How meaningful are the results of nanotoxicity studies in the absence of adequate material characterization? Toxicol Sci 2008, 101:183–185.
-
(2008)
Toxicol Sci
, vol.101
, pp. 183-185
-
-
Warheit, D.B.1
-
114
-
-
79955006424
-
Nanotoxicity: dimensional and morphological concerns
-
Wani MY, Hashim MA, Nabi F, Malik MA. Nanotoxicity: dimensional and morphological concerns. Adv Phys Chem 2011, 2011:450912.
-
(2011)
Adv Phys Chem
, vol.2011
, pp. 450912
-
-
Wani, M.Y.1
Hashim, M.A.2
Nabi, F.3
Malik, M.A.4
-
115
-
-
84885757504
-
Applying quantitative structure–activity relationship approaches to nanotoxicology: current status and future potential
-
Winkler DA, Mombelli E, Pietroiusti A, Tran L, Worth A, Fadeel B, McCall MJ. Applying quantitative structure–activity relationship approaches to nanotoxicology: current status and future potential. Toxicology 2013, 313:15–23.
-
(2013)
Toxicology
, vol.313
, pp. 15-23
-
-
Winkler, D.A.1
Mombelli, E.2
Pietroiusti, A.3
Tran, L.4
Worth, A.5
Fadeel, B.6
McCall, M.J.7
-
116
-
-
84923531054
-
Understanding nanoparticle cellular entry: a physicochemical perspective
-
Beddoes CM, Case CP, Briscoe WH. Understanding nanoparticle cellular entry: a physicochemical perspective. Adv Colloid Interface Sci 2015, 218:48–68.
-
(2015)
Adv Colloid Interface Sci
, vol.218
, pp. 48-68
-
-
Beddoes, C.M.1
Case, C.P.2
Briscoe, W.H.3
-
117
-
-
79956004155
-
Modeling the primary size effects of citrate-coated silver nanoparticles on their ion release kinetics
-
Zhang W, Yao Y, Sullivan N, Chen Y. Modeling the primary size effects of citrate-coated silver nanoparticles on their ion release kinetics. Environ Sci Technol 2011, 45:4422–4428.
-
(2011)
Environ Sci Technol
, vol.45
, pp. 4422-4428
-
-
Zhang, W.1
Yao, Y.2
Sullivan, N.3
Chen, Y.4
-
118
-
-
84911447644
-
From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles
-
Sizochenko N, Rasulev B, Gajewicz A, Kuz'min V, Puzyn T, Leszczynski J. From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles. Nanoscale 2014, 6:13986–13993.
-
(2014)
Nanoscale
, vol.6
, pp. 13986-13993
-
-
Sizochenko, N.1
Rasulev, B.2
Gajewicz, A.3
Kuz'min, V.4
Puzyn, T.5
Leszczynski, J.6
-
119
-
-
84901621691
-
Mechanisms of nanotoxicity: generation of reactive oxygen species
-
Fu PP, Xia Q, Hwang HM, Ray PC, Yu H. Mechanisms of nanotoxicity: generation of reactive oxygen species. J Food Drug Anal 2014, 22:64–75.
-
(2014)
J Food Drug Anal
, vol.22
, pp. 64-75
-
-
Fu, P.P.1
Xia, Q.2
Hwang, H.M.3
Ray, P.C.4
Yu, H.5
-
120
-
-
84916894750
-
Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-readacross
-
Gajewicz A, Cronin MTD, Rasulev B, Leszczynski J, Puzyn T. Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-readacross. Nanotechnology 2015, 26:015701.
-
(2015)
Nanotechnology
, vol.26
, pp. 015701
-
-
Gajewicz, A.1
Cronin, M.T.D.2
Rasulev, B.3
Leszczynski, J.4
Puzyn, T.5
-
121
-
-
84934437010
-
Physiologically based pharmacokinetic modeling for nanoparticle toxicity study
-
In, Reineke J, ed., Humana Press, New York
-
Li M, Reineke J. Physiologically based pharmacokinetic modeling for nanoparticle toxicity study. In: Reineke J, ed. Nanotoxicity. Humana Press: New York; 2012, 369–382.
-
(2012)
Nanotoxicity
, pp. 369-382
-
-
Li, M.1
Reineke, J.2
-
122
-
-
84884927922
-
Particle size, surface charge and concentration dependent ecotoxicity of three organo-coated silver nanoparticles: comparison between general linear model-predicted and observed toxicity
-
Silva T, Pokhrel LR, Dubey B, Tolaymat TM, Maier KJ, Liu X. Particle size, surface charge and concentration dependent ecotoxicity of three organo-coated silver nanoparticles: comparison between general linear model-predicted and observed toxicity. Sci Total Environ 2014, 468–469:968–976.
-
(2014)
Sci Total Environ
, vol.468-469
, pp. 968-976
-
-
Silva, T.1
Pokhrel, L.R.2
Dubey, B.3
Tolaymat, T.M.4
Maier, K.J.5
Liu, X.6
-
123
-
-
84882416585
-
Receptor- and ligand-based study of fullerene analogs: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations
-
Ahmed L, Rasulev B, Turabekova M, Leszczynska D, Leszczynski J. Receptor- and ligand-based study of fullerene analogs: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations. Org Biomol Chem 2013, 11:5798–5808.
-
(2013)
Org Biomol Chem
, vol.11
, pp. 5798-5808
-
-
Ahmed, L.1
Rasulev, B.2
Turabekova, M.3
Leszczynska, D.4
Leszczynski, J.5
-
124
-
-
84890823294
-
Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles
-
Pathakoti K, Huang MJ, Watts JD, He X, Hwang HM. Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles. J Photochem Photobiol B 2014, 130:234–240.
-
(2014)
J Photochem Photobiol B
, vol.130
, pp. 234-240
-
-
Pathakoti, K.1
Huang, M.J.2
Watts, J.D.3
He, X.4
Hwang, H.M.5
-
125
-
-
77957232531
-
Nanomaterials – the next great challenge for QSAR modelers
-
In, Puzyn T, Leszczynski J, Cronin MT, eds., Dordrecht, Netherlands, Springer
-
Puzyn T, Gajewicz A, Leszczynska D, Leszczynski J. Nanomaterials – the next great challenge for QSAR modelers. In: Puzyn T, Leszczynski J, Cronin MT, eds. Recent Advances in QSAR Studies, vol. 8. Dordrecht, Netherlands: Springer; 2009, 209–219.
-
(2009)
Recent Advances in QSAR Studies
, vol.8
, pp. 209-219
-
-
Puzyn, T.1
Gajewicz, A.2
Leszczynska, D.3
Leszczynski, J.4
-
127
-
-
84886746045
-
Tools and perspectives for assessing chemical mixtures and multiple stressors
-
Løkke H, Ragas AMJ, Holmstrup M. Tools and perspectives for assessing chemical mixtures and multiple stressors. Toxicology 2013, 313:73–82.
-
(2013)
Toxicology
, vol.313
, pp. 73-82
-
-
Løkke, H.1
Ragas, A.M.J.2
Holmstrup, M.3
-
128
-
-
84863309869
-
Considering the cumulative risk of mixtures of chemicals – a challenge for policy makers
-
Sarigiannis DA, Hansen U. Considering the cumulative risk of mixtures of chemicals – a challenge for policy makers. Environ Health 2012, 11:S18.
-
(2012)
Environ Health
, vol.11
, pp. S18
-
-
Sarigiannis, D.A.1
Hansen, U.2
-
129
-
-
84946384873
-
The toxicity of poisons applied jointly
-
Bliss CI. The toxicity of poisons applied jointly. Ann Appl Biol 1939, 26:585–615.
-
(1939)
Ann Appl Biol
, vol.26
, pp. 585-615
-
-
Bliss, C.I.1
-
130
-
-
84882739417
-
Concentration addition, independent action and generalized concentration addition models for mixture effect prediction of sex hormone synthesis in vitro
-
Hadrup N, Taxvig C, Pedersen M, Nellemann C, Hass U, Vinggaard AM. Concentration addition, independent action and generalized concentration addition models for mixture effect prediction of sex hormone synthesis in vitro. PLoS One 2013, 8:e70490.
-
(2013)
PLoS One
, vol.8
-
-
Hadrup, N.1
Taxvig, C.2
Pedersen, M.3
Nellemann, C.4
Hass, U.5
Vinggaard, A.M.6
-
131
-
-
67649973638
-
Generalized concentration addition: a method for examining mixtures containing partial agonists
-
Howard GJ, Webster TF. Generalized concentration addition: a method for examining mixtures containing partial agonists. J Theor Biol 2009, 259:469–477.
-
(2009)
J Theor Biol
, vol.259
, pp. 469-477
-
-
Howard, G.J.1
Webster, T.F.2
-
132
-
-
77955053852
-
A review of DEB theory in assessing toxic effects of mixtures
-
Baas J, Jager T, Kooijman B. A review of DEB theory in assessing toxic effects of mixtures. Sci Total Environ 2010, 408:3740–3745.
-
(2010)
Sci Total Environ
, vol.408
, pp. 3740-3745
-
-
Baas, J.1
Jager, T.2
Kooijman, B.3
-
133
-
-
59149096526
-
A model to analyze effects of complex mixtures on survival
-
Baas J, Jager T, Kooijman SA. A model to analyze effects of complex mixtures on survival. Ecotoxicol Environ Saf 2009, 72:669–676.
-
(2009)
Ecotoxicol Environ Saf
, vol.72
, pp. 669-676
-
-
Baas, J.1
Jager, T.2
Kooijman, S.A.3
-
134
-
-
77950543366
-
Troubleshooting computational methods in drug discovery
-
Kortagere S, Ekins S. Troubleshooting computational methods in drug discovery. J Pharmacol Toxicol Methods 2010, 61:67–75.
-
(2010)
J Pharmacol Toxicol Methods
, vol.61
, pp. 67-75
-
-
Kortagere, S.1
Ekins, S.2
-
135
-
-
84897478316
-
Finding the data to develop and evaluate (Q)SARs and populate categories for toxicity prediction
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Cronin MTD. Finding the data to develop and evaluate (Q)SARs and populate categories for toxicity prediction. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 31–58.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 31-58
-
-
Cronin, M.T.D.1
-
136
-
-
84862697374
-
Data quality assessment for in silico methods: a survey of approaches and needs
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Nendza M, Aldenberg T, Benfenati E, Benigni R, Cronin MTD, Escher S, Fernandez A, Gabbert S, Giralt F, Hewitt M, et al. Data quality assessment for in silico methods: a survey of approaches and needs. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 59–117.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 59-117
-
-
Nendza, M.1
Aldenberg, T.2
Benfenati, E.3
Benigni, R.4
Cronin, M.T.D.5
Escher, S.6
Fernandez, A.7
Gabbert, S.8
Giralt, F.9
Hewitt, M.10
-
138
-
-
23844491976
-
A stepwise approach for defining the applicability domain of SAR and QSAR models
-
Dimitrov S, Dimitrova G, Pavlov T, Dimitrova N, Patlewicz G, Niemela J, Mekenyan O. A stepwise approach for defining the applicability domain of SAR and QSAR models. J Chem Inf Model 2005, 45:839–849.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 839-849
-
-
Dimitrov, S.1
Dimitrova, G.2
Pavlov, T.3
Dimitrova, N.4
Patlewicz, G.5
Niemela, J.6
Mekenyan, O.7
-
139
-
-
84897530967
-
Developing the applicability domain of in silico models: relevance, importance and methods
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Hewitt M, Ellison CM. Developing the applicability domain of in silico models: relevance, importance and methods. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 301–333.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 301-333
-
-
Hewitt, M.1
Ellison, C.M.2
-
140
-
-
34250687911
-
Assessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action
-
Schultz TW, Hewitt M, Netzeva TI, Cronin MTD. Assessing applicability domains of toxicological QSARs: definition, confidence in predicted values, and the role of mechanisms of action. QSAR Comb Sci 2007, 26:238–254.
-
(2007)
QSAR Comb Sci
, vol.26
, pp. 238-254
-
-
Schultz, T.W.1
Hewitt, M.2
Netzeva, T.I.3
Cronin, M.T.D.4
-
141
-
-
33748640373
-
Mechanistic applicability domains for nonanimal-based prediction of toxicological end points: general principles and application to reactive toxicity
-
Aptula AO, Roberts DW. Mechanistic applicability domains for nonanimal-based prediction of toxicological end points: general principles and application to reactive toxicity. Chem Res Toxicol 2006, 19:1097–1105.
-
(2006)
Chem Res Toxicol
, vol.19
, pp. 1097-1105
-
-
Aptula, A.O.1
Roberts, D.W.2
-
142
-
-
43049147993
-
Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: using rare SMILES attributes to define the applicability domain
-
Toropov AA, Benfenati E. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: using rare SMILES attributes to define the applicability domain. Bioorg Med Chem 2008, 16:4801–4809.
-
(2008)
Bioorg Med Chem
, vol.16
, pp. 4801-4809
-
-
Toropov, A.A.1
Benfenati, E.2
-
143
-
-
77953995631
-
Lessons learned from alternative methods and their validation for a new toxicology in the 21st century
-
Hartung T. Lessons learned from alternative methods and their validation for a new toxicology in the 21st century. J Toxicol Environ Health B Crit Rev 2010, 13:277–290.
-
(2010)
J Toxicol Environ Health B Crit Rev
, vol.13
, pp. 277-290
-
-
Hartung, T.1
-
144
-
-
84987832119
-
-
Human Toxicology Project Consortium., (Accessed October 17
-
Human Toxicology Project Consortium. Human Toxicology Project Consortium. Available at: http://www.thehamner.org/content/HTOX_flyer_10.pdf. (Accessed October 17, 2015).
-
(2015)
-
-
-
145
-
-
79959310697
-
Toxicity testing in the 21st century: defining new risk assessment approaches based on perturbation of intracellular toxicity pathways
-
Bhattacharya S, Zhang Q, Carmichael PL, Boekelheide K, Andersen ME. Toxicity testing in the 21st century: defining new risk assessment approaches based on perturbation of intracellular toxicity pathways. PLoS One 2011, 6:e20887.
-
(2011)
PLoS One
, vol.6
-
-
Bhattacharya, S.1
Zhang, Q.2
Carmichael, P.L.3
Boekelheide, K.4
Andersen, M.E.5
-
146
-
-
84922433050
-
Applying adverse outcome pathways (AOPs) to support integrated approaches to testing and assessment (IATA)
-
Tollefsen KE, Scholz S, Cronin MT, Edwards SW, de Knecht J, Crofton K, Garcia-Reyero N, Hartung T, Worth A, Patlewicz G. Applying adverse outcome pathways (AOPs) to support integrated approaches to testing and assessment (IATA). Regul Toxicol Pharmacol 2014, 70:625–640.
-
(2014)
Regul Toxicol Pharmacol
, vol.70
, pp. 625-640
-
-
Tollefsen, K.E.1
Scholz, S.2
Cronin, M.T.3
Edwards, S.W.4
de Knecht, J.5
Crofton, K.6
Garcia-Reyero, N.7
Hartung, T.8
Worth, A.9
Patlewicz, G.10
-
147
-
-
84987781570
-
-
A National Toxicology Program for the 21st Century roadmap to achieve the NTP vision., (Accessed October 17, 2015).
-
National Toxicology Program. A National Toxicology Program for the 21st Century: roadmap to achieve the NTP vision. 2004. Available at: http://ntp.niehs.nih.gov/ntp/about_ntp/ntpvision/ntproadmap_508.pdf. (Accessed October 17, 2015).
-
(2004)
-
-
-
149
-
-
84897514972
-
Integrated testing strategies and the prediction of toxic hazard
-
In, Cronin MTD, Madden JC, eds., Cambridge, UK, The Royal Society of Chemistry
-
Balls M. Integrated testing strategies and the prediction of toxic hazard. In: Cronin MTD, Madden JC, eds. In Silico Toxicology: Principles and Applications. Cambridge, UK: The Royal Society of Chemistry; 2010, 584–605.
-
(2010)
In Silico Toxicology: Principles and Applications
, pp. 584-605
-
-
Balls, M.1
-
150
-
-
84893141038
-
t4 workshop report: pathways of toxicity
-
Kleensang A, Maertens A, Rosenberg M, Fitzpatrick S, Lamb J, Auerbach S, Brennan R, Crofton KM, Gordon B, Fornace AJ Jr, et al. t4 workshop report: pathways of toxicity. ALTEX 2014, 31:53–61.
-
(2014)
ALTEX
, vol.31
, pp. 53-61
-
-
Kleensang, A.1
Maertens, A.2
Rosenberg, M.3
Fitzpatrick, S.4
Lamb, J.5
Auerbach, S.6
Brennan, R.7
Crofton, K.M.8
Gordon, B.9
Fornace, A.J.10
-
151
-
-
21744435739
-
The integrated project ReProTect: a novel approach in reproductive toxicity hazard assessment
-
Hareng L, Pellizzer C, Bremer S, Schwarz M, Hartung T. The integrated project ReProTect: a novel approach in reproductive toxicity hazard assessment. Reprod Toxicol 2005, 20:441–452.
-
(2005)
Reprod Toxicol
, vol.20
, pp. 441-452
-
-
Hareng, L.1
Pellizzer, C.2
Bremer, S.3
Schwarz, M.4
Hartung, T.5
-
152
-
-
33845620001
-
The ToxCast program for prioritizing toxicity testing of environmental chemicals
-
Dix DJ, Houck KA, Martin MT, Richard AM, Setzer RW, Kavlock RJ. The ToxCast program for prioritizing toxicity testing of environmental chemicals. Toxicol Sci 2007, 95:5–12.
-
(2007)
Toxicol Sci
, vol.95
, pp. 5-12
-
-
Dix, D.J.1
Houck, K.A.2
Martin, M.T.3
Richard, A.M.4
Setzer, R.W.5
Kavlock, R.J.6
-
153
-
-
78649630186
-
The future of toxicity testing: a focus on in vitro methods using a quantitative high-throughput screening platform
-
Shukla SJ, Huang R, Austin CP, Xia M. The future of toxicity testing: a focus on in vitro methods using a quantitative high-throughput screening platform. Drug Discov Today 2010, 15:997–1007.
-
(2010)
Drug Discov Today
, vol.15
, pp. 997-1007
-
-
Shukla, S.J.1
Huang, R.2
Austin, C.P.3
Xia, M.4
-
154
-
-
84856079509
-
Accelerating the development of 21st-century toxicology: outcome of a human toxicology project consortium workshop
-
Stephens ML, Barrow C, Andersen ME, Boekelheide K, Carmichael PL, Holsapple MP, Lafranconi M. Accelerating the development of 21st-century toxicology: outcome of a human toxicology project consortium workshop. Toxicol Sci 2012, 125:327–334.
-
(2012)
Toxicol Sci
, vol.125
, pp. 327-334
-
-
Stephens, M.L.1
Barrow, C.2
Andersen, M.E.3
Boekelheide, K.4
Carmichael, P.L.5
Holsapple, M.P.6
Lafranconi, M.7
|