Development of Web and mobile applications for chemical toxicity prediction
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2018
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Resumo
Computational tools are recognized to provide high-quality predictions for the assessment of
chemical toxicity. In the recent years, mobile devices have become ubiquitous, allowing for the
development of innovative and useful models implemented as chemical software applications. Here,
we will briefly discuss this recent uptick in the development of web-based and mobile applications
for chemical problems, focusing on best practices, development, usage and interpretation. As an
example, we also describe two innovative apps (Pred-hERG and Pred-Skin) for chemical toxicity
prediction developed in our laboratory. These applications are based on predictive quantitative
structure-activity relationships (QSAR) models developed using the largest publicly available
datasets of structurally diverse compounds. The developed tools ensure both highly accurate
predictions and easy interpretation of the models, allowing users to discriminate potential toxicants
and to purpose structural modifications to design safer chemicals.
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Web app, Mobile, Toxicity prediction, QSAR, Pred-hERG, Pred-Skin
Citação
ALVES, Vinicius M.; BRAGA, Rodolpho C.; MURATOV, Eugene; ANDRADE, Carolina H. Development of Web and mobile applications for chemical toxicity prediction. Journal of the Brazilian Chemical Society, Campinas, v. 29, n. 5, p. 982-988, 2018. DOI: 10.21577/0103-5053.20180013. Disponível em: https://www.scielo.br/j/jbchs/a/9bWjbQnbJQhqLBdTxcSvH4K/?lang=en. Acesso em: 8 nov. 2024.