Abstract
Nowadays, like exposure to chemicals has been increased in several ways, toxicity testing is important, to know their effect on plants, animals, and humans. Also, toxicity testing is one of the crucial steps in the new drug development process. Previously in vivo testing methods were used, which is a tedious process consuming more time and money with ethical concern. Hence, it is the need of the hour to use alternative methods. Computational toxicology serves the purpose. Computational toxicology amalgamates information from various sources to develop mathematical and computer-based models to better recognize risk and forecast adverse or toxic effects caused by chemicals such as pollutants and drugs. It transforms in vivo toxicity testing to in vitro methods, providing great accessibility to toxicological databases reducing animal testing. It is a novel, practical and economical approach to assess the safety of chemical molecules more rapidly and effectively. The latest analytical techniques provide information-rich data. The data can be analyzed productively by combining new bio-statistical, mathematical methods and computational tools. The present paper focuses on different computational tools and applications of it in different disciplines of science.
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References
R. Parthasarathi, A. Dhawan, In Silico Approaches for Predictive Toxicology: Invitro Toxicology, ed. by A. Dhawan, S. Kwon (Academic Press, 2019), pp. 93–94
S. Kar, J. Leszczynski, Exploration of computational approaches to predict the toxicity of chemical mixtures. Toxics 7(1), 15 (2019)
H.A. El-Masri, M.M. Mumtaz, G. Choudary, W. Cibulas, C.T. De Rosa, Applications of computational toxicology methods at the agency for toxic substances and disease registry. Int. J. Hyg. Environ. Health 205, 63–69 (2002)
J. Devillers, Methods for building QSARs, in Computational Toxicology, ed. by B. Reisfeld, A.N. Mayeno, vol. 930 (Humana Press, New York, 2013), pp. 3–27
I. Sushko, et al., J. Chem. Inf. Model. 52(8), 2310–2316 (2012)
International Programme on Chemical Safety. WHO Food Additive Series 40 (2012)
R. Benigni*, C. Bossa, Structural alerts of mutagens and carcinogens. Curr. Comput.–Aided Drug Design 2(2), 169–176 (2006)
C.A. Marchant, The DEREK Collaborative Group, Prediction of rodent carcinogenicity using the DEREK system for 30 chemicals currently being tested by the national toxicology program. Environ. Health Perspect. 104, 1065–1073(1996)
V. Alves, E. Muratov, S. Capuzzi, R. Politi, Y. Low, R. Braga, A.V. Zakharov, A. Sedykh, E. Mokshyna, S. Farag, C. Andrade, V. Kuz’min, D. Fourches, A. Tropsha, Alarms about structural alerts. Green Chem. 18(16), 4348–4360 (2016)
R. Venkatapathy, N.C.Y. Wang, Developmental toxicity prediction, in Computational Toxicology, ed. by B. Reisfeld, A.N. Mayeno, vol. 930 (2013), pp. 305–340
L.G. Valerio Jr., In silico toxicology for the pharmaceutical sciences. Toxicol. Appl. Pharmacol. 241, 356–370 (2009)
N. Jeliazkova, J. Jaworska, A.P. Worth, Open source tools for read-across and category formation, in In Silico Toxicology: Principles and Applications, ed. by M.T.D. Cronin, J.C. Madden (2010), pp. 408–445
S. Dimitrov, O. Mekenyan, An introduction to read-across for the prediction of the effects of chemicals, in In Silico Toxicology: Principles and Applications, ed. by M.T.D. Cronin, J.C. Madden (2010), pp. 372–383
J.R. Rabinowitz, M.R. Goldsmith, S.B. Little, M.A. Pasquinelli, Computational molecular modeling for evaluating the toxicity of environmental chemicals: prioritizing bioassay requirements. Environ. Health Perspect. 116(5), 573–577 (2008)
J.H. Sung, B. Srinivasan, M.B. Esch, W.T. McLamb, C. Bernabini, M.L. Shuler, J.J. Hickman, Using PBPK guided “Body-on-a-Chip” systems to predict mammalian response to drug and chemical exposure. Exp. Biol. Med. 239, 1225–1239 (2014)
M.E. Andersen, J.E. Dennison, Mode of action and tissue dosimetry in current and future risk assessments. Sci. Total Environ. 274, 3–14 (2001)
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Nithya, S., Lalasa, M., Nagalakshmamma, K., Archana, S. (2020). Computational Approaches in Toxicity Testing: An Overview. In: Jyothi, S., Mamatha, D., Satapathy, S., Raju, K., Favorskaya, M. (eds) Advances in Computational and Bio-Engineering. CBE 2019. Learning and Analytics in Intelligent Systems, vol 16. Springer, Cham. https://doi.org/10.1007/978-3-030-46943-6_29
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DOI: https://doi.org/10.1007/978-3-030-46943-6_29
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