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Carolina Horta Andrade
Universidade Federal de Goiás

OpenTox 2022 Virtual Conference 

QSAR Applications to Toxicological Research and Risk Assessment

Safety assessment is an essential component of the regulatory acceptance of industrial chemicals. Humans are exposed to an ever-increasing number of chemicals, but only a fraction of these have been evaluated for potential risks to human health and the environment. Thus, both regulators and manufacturers need rapid and efficient approaches, such as New Approach Methodologies (NAMs) that help reduce the need for animal testing and address unmet need to modernize safety evaluation of chemical hazards. Computational models provide a fast and low-cost solution to obtain reliable predictions for the endpoint of concern when generated on high-quality curated data and properly validated. A major computational approach, quantitative structure-activity relationships (QSARs) have earned broad acceptance as a weight of evidence for assessing chemical toxicity. We will showcase our Pred-Skin sensitization web tool that incorporates multiple QSAR models developed with in vitro, in chemico, and in vivo (mice and human) data, integrated into a consensus naïve Bayes model that predicts human skin sensitization effect.

CV: Associate Professor of Medicinal Chemistry at the Faculty of Pharmacy of Federal University of Goiás, Brazil, and head of LabMol – Laboratory for Molecular Modeling and Drug Design. She obtained her Ph.D. in Drugs and Medicines from University of Sao Paulo (USP, Brazil), with internship at University of New Mexico (USA), under the supervision of Prof. Antony Hopfinger. Her research focuses on Computer-Assisted and Artificial Intelligence-oriented Drug Design, aiming at discovering new drug candidates for Neglected and Emerging diseases. Her research also focuses on the development and application of AI tools and QSAR models for the prediction of toxicity properties of chemical compounds. Her major software tools and models developed are publicly available in LabMol web portal She was awarded with the For Women in Science award from L’Oréal-UNESCO and the Brazilian Academy of Sciences in Brazil (2014), and with the International Rising Talents award from L’Oréal – UNESCO in France (2015). She has been elected to the Young Academy of the Brazilian Academy of Sciences (ABC), and to the Global Young Academy (GYA). She is Associate Editor for the Artificial Intelligence in the Life Sciences (Elsevier) and External Editor of Communications in Chemistry (Nature). She is also Editorial Board Member of Journal of Chemical Information and Modeling (JCIM) and of ChemMedChem (Wiley).