Data-Driven Drug Discovery and Molecular Informatics

Samar Mahmoud

Publications

Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods
SY Mahmoud, F Svensson, A Zoufir, D Módos, AM Afzal, A Bender
Chemical Research in Toxicology
(2019)
33
(doi: 10.1021/acs.chemrestox.8b00382)
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
CHG Allen, LH Mervin, SY Mahmoud, A Bender
Journal of Cheminformatics
(2019)
11
(doi: 10.1186/s13321-019-0356-5)
Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity
F Svensson, A Zoufir, S Mahmoud, AM Afzal, I Smit, KA Giblin, PJ Clements, JT Mettetal, A Pointon, JS Harvey, N Greene, RV Williams, A Bender
Chemical Research in Toxicology
(2018)
31
(doi: 10.1021/acs.chemrestox.8b00159)
Yusuf Hamied Department of Chemistry
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