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.
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 language | English |
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Publication status | Unpublished - 2019 |
Event | CSCT Summer Showcase 2019 - University of Bath The Chancellors’ Building 1.11 University of Bath , Bath, UK United Kingdom Duration: 1 Jul 2019 → 2 Jul 2019 https://www.eventbrite.co.uk/e/csct-summer-showcase-2019-tickets-52347500784 |
Conference
Conference | CSCT Summer Showcase 2019 |
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Country/Territory | UK United Kingdom |
City | Bath |
Period | 1/07/19 → 2/07/19 |
Internet address |
Keywords
- Ames Test
- DFT
- Toxicology
- DNA
- Computational chemistry
- Prediction