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Computational prediction of toxicity of small organic molecules: state-of-the-art

  • Janvhi Machhar , Ansh Mittal , Surendra Agrawal , Anil M. Pethe und Prashant S. Kharkar EMAIL logo
Veröffentlicht/Copyright: 20. August 2019
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Abstract

The field of computational prediction of various toxicity end-points has evolved over last two decades significantly. Availability of newer modelling techniques, powerful computational resources and good-quality data have made it possible to generate reliable predictions for new chemical entities, impurities, chemicals, natural products and a lot of other substances. The field is still undergoing metamorphosis to take into account molecular complexities underlying toxicity end-points such as teratogenicity, mutagenicity, carcinogenicity, etc. Expansion of the applicability domain of these predictive models into areas other than life sciences, such as environmental and materials sciences have received a great deal of attention from all walks of life, fuelling further development and growth of the field. The present chapter discusses the state-of-the-art computational prediction of toxicity end-points of small organic molecules to balance the trade-off between the molecular complexity and the quality of such predictions, without compromising their immense utility in many fields.

Acknowledgements

The authors are extremely thankful to the Editor, Prof. Ponnadurai Ramasami, University of Mauritius, Mauritius, for his patience during preparation of this Chapter. PK is thankful to MultiCASE for giving the trial license of CASE Ultra and META Ultra for few months during the calendar year 2018. PK, AP and SA are thankful to Dr Bala Prabhakar, Dean, School of Pharmacy and Technology Management, SVKM’s NMIMS, for her constant support and encouragement.

  1. Conflict of Interest: The authors declare no conflict of interest.

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Published Online: 2019-08-20

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