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84. Pelander A, Tyrkkö E, Ojanperä I (2009) In silico methods for predicting metabolism and
mass fragmentation applied to quetiapine in liquid chromatography/time-of-flight mass spectrometry urine drug screening. Rapid Commun Mass Spectrom 23:506–514. doi:10.1002/
rcm.3901
85. Dimitrov S, Dimitrova G, Pavlov T et al (2005) A stepwise approach for defining the applicability domain of SAR and QSAR models. J Chem Inf Model 45:839–849. doi:10.1021/
ci0500381
86. Weaver S, Gleeson MP (2008) The importance of the domain of applicability in QSAR modeling. J Mol Graph Model 26:1315–1326. doi:10.1016/j.jmgm.2008.01.002
87. Snyder RD, Green JW (2001) A review of the genotoxicity of marketed pharmaceuticals.
Mutat Res 488:151–169
88. Guzelian PS, Victoroff MS, Halmes NC et al (2005) Evidence-based toxicology: a comprehensive framework for causation. Hum Exp Toxicol 24:161–201
89. Klopman G, Dimayuga M, Talafous J (1994) META. 1. A program for the evaluation of
metabolic transformation of chemicals. J Chem Inf Comput Sci 34:1320–1325
11 Computational Toxicology in Drug Discovery: Opportunities and Limitations
83. Stranz DD, Miao S, Campbell S et al (2008) Combined computational metabolite prediction
and automated structure-based analysis of mass spectrometric data. Toxicol Mech Methods
18:243–250. doi:10.1080/15376510701857189
84. Pelander A, Tyrkkö E, Ojanperä I (2009) In silico methods for predicting metabolism and
mass fragmentation applied to quetiapine in liquid chromatography/time-of-flight mass spectrometry urine drug screening. Rapid Commun Mass Spectrom 23:506–514. doi:10.1002/
rcm.3901
85. Dimitrov S, Dimitrova G, Pavlov T et al (2005) A stepwise approach for defining the applicability domain of SAR and QSAR models. J Chem Inf Model 45:839–849. doi:10.1021/
ci0500381
86. Weaver S, Gleeson MP (2008) The importance of the domain of applicability in QSAR modeling. J Mol Graph Model 26:1315–1326. doi:10.1016/j.jmgm.2008.01.002
87. Snyder RD, Green JW (2001) A review of the genotoxicity of marketed pharmaceuticals.
Mutat Res 488:151–169
88. Guzelian PS, Victoroff MS, Halmes NC et al (2005) Evidence-based toxicology: a comprehensive framework for causation. Hum Exp Toxicol 24:161–201
89. Klopman G, Dimayuga M, Talafous J (1994) META. 1. A program for the evaluation of
metabolic transformation of chemicals. J Chem Inf Comput Sci 34:1320–1325