Marielle Rath

University of North Carolina at Chapel Hill — United States

Computer Science · Physical Sciences

5h-index85citations17works3.92yr avg
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Research Topics

Computational Drug Discovery Methods(8), Pharmacogenetics and Drug Metabolism(4), Metabolomics and Mass Spectrometry Studies(3), Nanoparticle-Based Drug Delivery(2), Effects and risks of endocrine disrupting chemicals(2)

Publications17 total

STOPLIGHT: A Hit Scoring Calculator
UNC Libraries·2025Open Access
Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds
UNC Libraries·2025Open Access
DeTox: an <i>In-Silico</i> Alternative to Animal Testing for Predicting Developmental Toxicity Potential
Environmental Health Perspectives·2025· 3 citedOpen Access
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles
UNC Libraries·2025Open Access
Breaking the Phalanx: Overcoming Bacterial Drug Resistance with Quorum Sensing Inhibitors that Enhance Therapeutic Activity of Antibiotics
2025· 2 citedOpen Access
A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents
UNC Libraries·2024Open Access
A Novel Machine Learning Model and a Web Portal for Predicting the Human Skin Sensitization Effects of Chemical Agents
Toxics·2024· 6 citedOpen Access
A PBPK model recapitulates early kinetics of anti-PEG antibody-mediated clearance of PEG-liposomes
UNC Libraries·2024Open Access
STOPLIGHT: A Hit Scoring Calculator
Journal of Chemical Information and Modeling·2024· 7 cited
PregPred: an In-Silico Alternative to Animal Testing for Predicting Developmental Toxicity Potential
2024· 2 citedOpen Access
Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web Tool for Triaging Compounds with Undesired Pharmacokinetics Profiles
Journal of Medicinal Chemistry·2024· 23 cited
Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds
Journal of Medicinal Chemistry·2023· 11 citedOpen Access
STOPLIGHT: A Hit Scoring Calculator
2023· 3 citedOpen Access
Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles
2023· 3 citedOpen Access
Lies and Liabilities: Computational Assessment of High-Throughput Screening Hits to Identify Artifact Compounds.
2023· 2 citedOpen Access
Integrated approach to elucidate metal-implant related adverse outcome pathways
Regulatory Toxicology and Pharmacology·2022· 5 cited
A PBPK model recapitulates early kinetics of anti-PEG antibody-mediated clearance of PEG-liposomes
Journal of Controlled Release·2022· 18 citedOpen Access

Frequent Co-authors

Eugene Muratov(15), Alexander Tropsha(15), James Wellnitz(13), Holli‐Joi Martin(10), Alexey Zakharov(7), Vinícius M. Alves(7), Jon-Michael Beasley(5), Konstantin I. Popov(5), Ricardo Scheufen Tieghi(5), Zoe L. Sessions(4), José Teófilo Moreira‐Filho(4), Nicole Kleinstreuer(4), Cleber C. Melo‐Filho(3), Joshua E. Hochuli(3), Guilherme Martins Silva(3), Artem Cherkasov(3), Adam Yasgar(3), Rodolpho C. Braga(3), Stephen J. Capuzzi(3), Anton Simeonov(3)