IMR Press / FBL / Volume 19 / Issue 4 / DOI: 10.2741/4233

Frontiers in Bioscience-Landmark (FBL) is published by IMR Press from Volume 26 Issue 5 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on as a courtesy and upon agreement with Frontiers in Bioscience.

In silico predictions of genotoxicity for aromatic amines
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1 Boehringer Ingelheim Pharmaceuticals, Department of Medicinal Chemistry, Structural Research, 900 Ridgebury Road, Ridgefield, CT 06877-0368, USA
Academic Editor:King-Thom Chung
Front. Biosci. (Landmark Ed) 2014, 19(4), 649–661;
Published: 1 January 2014
(This article belongs to the Special Issue Arylamine induced carcinogenesis)

Insufficient drug safety is one of the major reasons for failure of drug candidates in Phase II and Phase III clinical trials. Determining toxicity early during the drug discovery process can help lower the attrition rate in clinical trials and lead to significant cost savings. In silico approaches can help to prioritize large numbers of compounds quickly and cost effectively in the early phase of drug discovery. One form of toxicity is genotoxicity due to mutagenicity. In this paper different in silico approaches for predicting mutagenicity, in particular in primary aromatic amines, are reviewed.

In silico modeling
Aromatic Amines
Nitrenium Ion
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