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95. Politzer P, Lane P, Concha MC, Ma Y, Murray JS (2007) An overview of halogen bonding. J
Mol Model 13(2):305–311
96. Zhang Q, Xu Z, Shi J, Zhu W (2017) Underestimated Halogen bonds forming with protein
backbone in protein data bank. J Chem Inf Model 57(7):1529–1534
97. Auffinger P, Hays FA, Westhof E, Ho PS (2004) Halogen bonds in biological molecules. Proc
Natl Acad Sci USA 101(48):16789–16794
98. Zhang Q, Xu Z, Zhu W (2017) The underestimated halogen bonds forming with protein side
chains in drug discovery and design. J Chem Inf Model 57(1):22–26
99. Weiss JM, Andersson PL, Zhang J, Simon E, Leonards PE, Hamers T, Lamoree MH (2015)
Tracing thyroid hormone-disrupting compounds: database compilation and structure-activity
evaluation for an effect-directed analysis of sediment. Anal Bioanal Chem 407(19):5625–5634
100. Yang XH, Cai XY, Chen JW, Li XH, Xie HB, Qiao XL (2014) Effects of halogenation on
binding interaction between halogenated thyroid disrupting chemicals and transthyretin (in
Chinese). Chin Sci Bull (Chin Ver) 59:2673–2680
101. Zhuang S, Zhang C, Liu W (2014) Atomic insights into distinct hormonal activities of Bisphenol A analogues toward PPARγ and ERα receptors. Chem Res Toxicol 27(10):1769–1779
102. Kumar S, Nussinov R (2002) Relationship between ion pair geometries and electrostatic
strengths in proteins. Biophys J 83(3):1595–1612
103. Li F, Xie Q, Li XH, Li N, Chi P, Chen JW, Wang ZJ, Hao C (2010) Hormone activity of
hydroxylated polybrominated diphenyl ethers on human thyroid receptor-beta: in vitro and in
silico investigations. Environ Health Perspect 118(5):602–606
104. Yang XH, Liu HH, Yang Q, Liu JN, Chen JW, Shi LL (2016) Predicting anti-androgenic
activity of bisphenols using molecular docking and quantitative structure-activity relationships. Chemosphere 163:373–381
105. Laskowski RA, Swindells MB (2011) LigPlot+: multiple ligand-protein interaction diagrams
for drug discovery. J Chem Inf Model 51:2778–2786
106. Lu L, Zhan T, Ma M, Xu C, Wang J, Zhang C, Liu W, Zhuang S (2018) Thyroid disruption
by bisphenol S analogues via thyroid hormone receptor β: in vitro, in vivo, and molecular
dynamics simulation study. Environ Sci Technol 52(11):6617–6625
107. Ren XM, Guo LH (2012) Assessment of the binding of hydroxylated polybrominated diphenyl
ethers to thyroid hormone transport proteins using a site-specific fluorescence probe. Environ
Sci Technol 46(8):4633–4640
108. Zhang J, Begum A, Brännström K, Grundström C, Iakovleva I, Olofsson A, Sauer-Eriksson
AE, Andersson PL (2016) Structure-based virtual screening protocol for in silico identification of potential thyroid disrupting chemicals targeting transthyretin. Environ Sci Technol
50(21):11984–11993
109. Hong HX, Harvey BG, Palmese GR, Stanzione JF, Ng HW, Sakkiah S, Tong W, Sadler JM
(2016) Experimental data extraction and in silico prediction of the estrogenic activity of
renewable replacements for bisphenol A. Int J Environ Res Public Health 13(7):705
110. Montes-Grajales D, Bernardes GJ, Olivero-Verbel J (2016) Urban endocrine disruptors targeting breast cancer proteins. Chem Res Toxicol 29(2):150–161
111. Wang X, Zhang X, Xia P, Zhang J, Wang Y, Zhang R, Giesy JP, Shi W, Yu H (2017) A
high-throughput, computational system to predict if environmental contaminants can bind to
human nuclear receptors. Sci Total Environ 576:609–616
112. Trisciuzzi D, Alberga D, Mansouri K, Judson R, Novellino E, Mangiatordi GF, Nicolotti O
(2017) Predictive structure-based toxicology approaches to assess the androgenic potential of
chemicals. J Chem Inf Model 57(11):2874–2884
113. Vedani A, Dobler M, Hu Z, Smieško M (2015) OpenVirtualToxLab–a platform for generating
and exchanging in silico toxicity data. Toxicol Lett 232(2):519–532
114. Organisation for Economic Co-Operation and Development (2007) Guidance document on
the validation of (quantitative) structure-activity relationship [(Q)SAR] models. Technical
report for series on testing and assessment no. 69. OECD, Paris
115. Organisation for Economic Co-Operation and Development (2014) Guidance on grouping of
chemicals, 2nd edn. Technical report for series on testing and assessment no. 194. OECD,
Paris
X. Yang et al.
95. Politzer P, Lane P, Concha MC, Ma Y, Murray JS (2007) An overview of halogen bonding. J
Mol Model 13(2):305–311
96. Zhang Q, Xu Z, Shi J, Zhu W (2017) Underestimated Halogen bonds forming with protein
backbone in protein data bank. J Chem Inf Model 57(7):1529–1534
97. Auffinger P, Hays FA, Westhof E, Ho PS (2004) Halogen bonds in biological molecules. Proc
Natl Acad Sci USA 101(48):16789–16794
98. Zhang Q, Xu Z, Zhu W (2017) The underestimated halogen bonds forming with protein side
chains in drug discovery and design. J Chem Inf Model 57(1):22–26
99. Weiss JM, Andersson PL, Zhang J, Simon E, Leonards PE, Hamers T, Lamoree MH (2015)
Tracing thyroid hormone-disrupting compounds: database compilation and structure-activity
evaluation for an effect-directed analysis of sediment. Anal Bioanal Chem 407(19):5625–5634
100. Yang XH, Cai XY, Chen JW, Li XH, Xie HB, Qiao XL (2014) Effects of halogenation on
binding interaction between halogenated thyroid disrupting chemicals and transthyretin (in
Chinese). Chin Sci Bull (Chin Ver) 59:2673–2680
101. Zhuang S, Zhang C, Liu W (2014) Atomic insights into distinct hormonal activities of Bisphenol A analogues toward PPARγ and ERα receptors. Chem Res Toxicol 27(10):1769–1779
102. Kumar S, Nussinov R (2002) Relationship between ion pair geometries and electrostatic
strengths in proteins. Biophys J 83(3):1595–1612
103. Li F, Xie Q, Li XH, Li N, Chi P, Chen JW, Wang ZJ, Hao C (2010) Hormone activity of
hydroxylated polybrominated diphenyl ethers on human thyroid receptor-beta: in vitro and in
silico investigations. Environ Health Perspect 118(5):602–606
104. Yang XH, Liu HH, Yang Q, Liu JN, Chen JW, Shi LL (2016) Predicting anti-androgenic
activity of bisphenols using molecular docking and quantitative structure-activity relationships. Chemosphere 163:373–381
105. Laskowski RA, Swindells MB (2011) LigPlot+: multiple ligand-protein interaction diagrams
for drug discovery. J Chem Inf Model 51:2778–2786
106. Lu L, Zhan T, Ma M, Xu C, Wang J, Zhang C, Liu W, Zhuang S (2018) Thyroid disruption
by bisphenol S analogues via thyroid hormone receptor β: in vitro, in vivo, and molecular
dynamics simulation study. Environ Sci Technol 52(11):6617–6625
107. Ren XM, Guo LH (2012) Assessment of the binding of hydroxylated polybrominated diphenyl
ethers to thyroid hormone transport proteins using a site-specific fluorescence probe. Environ
Sci Technol 46(8):4633–4640
108. Zhang J, Begum A, Brännström K, Grundström C, Iakovleva I, Olofsson A, Sauer-Eriksson
AE, Andersson PL (2016) Structure-based virtual screening protocol for in silico identification of potential thyroid disrupting chemicals targeting transthyretin. Environ Sci Technol
50(21):11984–11993
109. Hong HX, Harvey BG, Palmese GR, Stanzione JF, Ng HW, Sakkiah S, Tong W, Sadler JM
(2016) Experimental data extraction and in silico prediction of the estrogenic activity of
renewable replacements for bisphenol A. Int J Environ Res Public Health 13(7):705
110. Montes-Grajales D, Bernardes GJ, Olivero-Verbel J (2016) Urban endocrine disruptors targeting breast cancer proteins. Chem Res Toxicol 29(2):150–161
111. Wang X, Zhang X, Xia P, Zhang J, Wang Y, Zhang R, Giesy JP, Shi W, Yu H (2017) A
high-throughput, computational system to predict if environmental contaminants can bind to
human nuclear receptors. Sci Total Environ 576:609–616
112. Trisciuzzi D, Alberga D, Mansouri K, Judson R, Novellino E, Mangiatordi GF, Nicolotti O
(2017) Predictive structure-based toxicology approaches to assess the androgenic potential of
chemicals. J Chem Inf Model 57(11):2874–2884
113. Vedani A, Dobler M, Hu Z, Smieško M (2015) OpenVirtualToxLab–a platform for generating
and exchanging in silico toxicity data. Toxicol Lett 232(2):519–532
114. Organisation for Economic Co-Operation and Development (2007) Guidance document on
the validation of (quantitative) structure-activity relationship [(Q)SAR] models. Technical
report for series on testing and assessment no. 69. OECD, Paris
115. Organisation for Economic Co-Operation and Development (2014) Guidance on grouping of
chemicals, 2nd edn. Technical report for series on testing and assessment no. 194. OECD,
Paris