Density Functional Theory Transition-State Modelling for in silico Toxicity Prediction

Research output: Contribution to conferencePoster

Abstract

Assessing the safety of new chemicals, without introducing the need for animal testing, is a task of great importance. The Ames test, a widely used bioassay to assess mutagenicity, can be an expensive and wasteful process. In silico methods have previously been used for the prediction of Ames test results, however, these
computational methods often neglect the intrinsic chemistry associated with DNA reactivity. This poster presents a fast, low-cost method for predicting Ames test results in 1,4 Michael Acceptors using density functional theory transition-state modelling.
Original languageEnglish
Publication statusUnpublished - 2019
EventCSCT Summer Showcase 2019 - University of Bath The Chancellors’ Building 1.11 University of Bath , Bath, UK United Kingdom
Duration: 1 Jul 20192 Jul 2019
https://www.eventbrite.co.uk/e/csct-summer-showcase-2019-tickets-52347500784

Conference

ConferenceCSCT Summer Showcase 2019
Country/TerritoryUK United Kingdom
CityBath
Period1/07/192/07/19
Internet address

Keywords

  • Ames Test
  • DFT
  • Toxicology
  • DNA
  • Computational chemistry
  • Prediction

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