57. Organisation for Economic Co-operation and Development (2007) Guidance document on the
validation of (quantitative) structure-activity relationship [(Q)SAR] models. OECD Environment Health and Safety Publications Series on Testing and Assessment 69
58. Lipkowitz KB, Pradhan M (2003) J Org Chem 68:4648–4656
59. Kozlowski MC, Dixon SL, Panda M, Lauri G (2003) J Am Chem Soc 125:6614–6615
60. Li L, Pan Y, Lei M (2016) Cat Sci Technol 6:4450–4457
61. Yamaguchi S, Nishimura T, Hibe Y et al (2017) J Comput Chem 38:1825–1833
62. Denmark SE, Gould ND, Wolf LM (2011) J Org Chem 76:4337–4357
63. Sciabola S, Alex A, Higginson PD et al (2005) J Org Chem 70:9025–9027
64. van der Linden JB, Ras E-J, Hooijschuur SM et al (2005) QSAR Comb Sci 24:94–98
65. Winstein S, Holness NJ (1955) J Am Chem Soc 77:5562–5578
66. Ruzziconi R, Spizzichino S, Lunazzi L et al (2009) Chem A Eur J 15:2645–2652
67. Charton M (1975) J Am Chem Soc 97:1552–1556
68. Taft RW (1952) J Am Chem Soc 74:2729–2732
69. Verloop A (1976) In: Ariens EJ (ed) Drug design, vol 3. Academic Press, New York, p 133
70. Piou T, Romanov-Michailidis F, Romanova-Michaelides M et al (2017) J Am Chem Soc
139:1296–1310
71. Brethomé AV, Fletcher SP, Paton RS (2019) ACS Catal 9:2313–2323
72. Urbano-Cuadrado M, Carbó JJ, Maldonado AG, Bo C (2007) J Chem Inf Model
47:2228–2234
73. Jover J, Fey N, Harvey JN et al (2012) Organometallics 31:5302–5306
74. Fey N, Orpen AG, Harvey JN (2009) Coord Chem Rev 253:704–722
75. Fey N, Harvey JN, Lloyd-Jones GC et al (2008) Organometallics 27:1372–1383
76. Zahrt AF, Denmark SE (2019) Tetrahedron 75:1841–1851
77. Mercader AG, Duchowicz PR, Fernández FM, Castro EA (2008) Chemom Intel Lab Syst
92:138–144
78. Mercader AG, Duchowicz PR, Fernández FM, Castro EA (2010) J Chem Inf Model
50:1542–1548
79. Goodarzi M, Dejaegher B, Heyden YV (2012) J AOAC Int 95:636–651
80. R Core Team (2013) R: A language and environment for statistical computing. R Foundation
for Statistical Computing, Vienna, Austria. ISBN 3-900051-07-0. http://www.R-project.org/
81. Tropsha A, Gramatica P, Gombar VK (2003) QSAR Comb Sci 22:69–77
82. Golbraikh A, Tropsha A (2002) J Mol Graph Model 20:269–276
83. Hawkins DM (2004) J Chem Inf Comput Sci 44:1–12
84. Wold S, Dunn WJ (1983) J Chem Inf Comput Sci 23:6–13
85. Oslob JD, Åkermark B, Helquist P, Norrby P-O (1997) Organometallics 16:3015–3021
86. Wehrens R, Putter H, Buydens LMC (2000) Chemom Intel Lab Syst 54:35–52
87. Rücker C, Rücker G, Meringer M (2007) J Chem Inf Model 47:2345–2357
88. Consonni V, Ballabio D, Todeschini R (2009) J Chem Inf Model 49:1669–1678
89. Kannan KS, Manoj K (2015) Appl Math Sci 9:2317–2324
90. Lipnick RL (1991) Sci Total Environ 109–110:131–153
91. Zhang C, Santiago CB, Crawford JM, Sigman MS (2015) J Am Chem Soc 137:15668–15671
92. Maggiora GM (2006) J Chem Inf Model 46:1535–1535
93. Fujita T, Winkler DA (2016) J Chem Inf Model 56:269–274
94. Niemeyer ZL, Milo A, Hickey DP, Sigman MS (2016) Nat Chem 8:610–617
95. Harper KC, Bess EN, Sigman MS (2012) Nat Chem 4:366–374
96. Harper KC, Sigman MS (2011) Science 333:1875–1878
97. Huang H, Zong H, Bian G et al (2014) J Org Chem 79:9455–9464
98. Huang H, Zong H, Shen B et al (2014) Tetrahedron 70:1289–1297
99. Orlandi M, Coelho JAS, Hilton MJ et al (2017) J Am Chem Soc 139:6803–6806
100. Luo Y, Berry NG, Carnell AJ (2012) Chem Commun 48:3279–3281
101. Aguado-Ullate S, Urbano-Cuadrado M, Villalba I et al (2012) Chem A Eur J 18:14026–14036
102. Bess EN, Bischoff AJ, Sigman MS (2014) Proc Natl Acad Sci 111:14698–14703
188
R. Ardkhean et al.
validation of (quantitative) structure-activity relationship [(Q)SAR] models. OECD Environment Health and Safety Publications Series on Testing and Assessment 69
58. Lipkowitz KB, Pradhan M (2003) J Org Chem 68:4648–4656
59. Kozlowski MC, Dixon SL, Panda M, Lauri G (2003) J Am Chem Soc 125:6614–6615
60. Li L, Pan Y, Lei M (2016) Cat Sci Technol 6:4450–4457
61. Yamaguchi S, Nishimura T, Hibe Y et al (2017) J Comput Chem 38:1825–1833
62. Denmark SE, Gould ND, Wolf LM (2011) J Org Chem 76:4337–4357
63. Sciabola S, Alex A, Higginson PD et al (2005) J Org Chem 70:9025–9027
64. van der Linden JB, Ras E-J, Hooijschuur SM et al (2005) QSAR Comb Sci 24:94–98
65. Winstein S, Holness NJ (1955) J Am Chem Soc 77:5562–5578
66. Ruzziconi R, Spizzichino S, Lunazzi L et al (2009) Chem A Eur J 15:2645–2652
67. Charton M (1975) J Am Chem Soc 97:1552–1556
68. Taft RW (1952) J Am Chem Soc 74:2729–2732
69. Verloop A (1976) In: Ariens EJ (ed) Drug design, vol 3. Academic Press, New York, p 133
70. Piou T, Romanov-Michailidis F, Romanova-Michaelides M et al (2017) J Am Chem Soc
139:1296–1310
71. Brethomé AV, Fletcher SP, Paton RS (2019) ACS Catal 9:2313–2323
72. Urbano-Cuadrado M, Carbó JJ, Maldonado AG, Bo C (2007) J Chem Inf Model
47:2228–2234
73. Jover J, Fey N, Harvey JN et al (2012) Organometallics 31:5302–5306
74. Fey N, Orpen AG, Harvey JN (2009) Coord Chem Rev 253:704–722
75. Fey N, Harvey JN, Lloyd-Jones GC et al (2008) Organometallics 27:1372–1383
76. Zahrt AF, Denmark SE (2019) Tetrahedron 75:1841–1851
77. Mercader AG, Duchowicz PR, Fernández FM, Castro EA (2008) Chemom Intel Lab Syst
92:138–144
78. Mercader AG, Duchowicz PR, Fernández FM, Castro EA (2010) J Chem Inf Model
50:1542–1548
79. Goodarzi M, Dejaegher B, Heyden YV (2012) J AOAC Int 95:636–651
80. R Core Team (2013) R: A language and environment for statistical computing. R Foundation
for Statistical Computing, Vienna, Austria. ISBN 3-900051-07-0. http://www.R-project.org/
81. Tropsha A, Gramatica P, Gombar VK (2003) QSAR Comb Sci 22:69–77
82. Golbraikh A, Tropsha A (2002) J Mol Graph Model 20:269–276
83. Hawkins DM (2004) J Chem Inf Comput Sci 44:1–12
84. Wold S, Dunn WJ (1983) J Chem Inf Comput Sci 23:6–13
85. Oslob JD, Åkermark B, Helquist P, Norrby P-O (1997) Organometallics 16:3015–3021
86. Wehrens R, Putter H, Buydens LMC (2000) Chemom Intel Lab Syst 54:35–52
87. Rücker C, Rücker G, Meringer M (2007) J Chem Inf Model 47:2345–2357
88. Consonni V, Ballabio D, Todeschini R (2009) J Chem Inf Model 49:1669–1678
89. Kannan KS, Manoj K (2015) Appl Math Sci 9:2317–2324
90. Lipnick RL (1991) Sci Total Environ 109–110:131–153
91. Zhang C, Santiago CB, Crawford JM, Sigman MS (2015) J Am Chem Soc 137:15668–15671
92. Maggiora GM (2006) J Chem Inf Model 46:1535–1535
93. Fujita T, Winkler DA (2016) J Chem Inf Model 56:269–274
94. Niemeyer ZL, Milo A, Hickey DP, Sigman MS (2016) Nat Chem 8:610–617
95. Harper KC, Bess EN, Sigman MS (2012) Nat Chem 4:366–374
96. Harper KC, Sigman MS (2011) Science 333:1875–1878
97. Huang H, Zong H, Bian G et al (2014) J Org Chem 79:9455–9464
98. Huang H, Zong H, Shen B et al (2014) Tetrahedron 70:1289–1297
99. Orlandi M, Coelho JAS, Hilton MJ et al (2017) J Am Chem Soc 139:6803–6806
100. Luo Y, Berry NG, Carnell AJ (2012) Chem Commun 48:3279–3281
101. Aguado-Ullate S, Urbano-Cuadrado M, Villalba I et al (2012) Chem A Eur J 18:14026–14036
102. Bess EN, Bischoff AJ, Sigman MS (2014) Proc Natl Acad Sci 111:14698–14703
188
R. Ardkhean et al.