Publications by authors named "Nathaniel Charest"

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Application of a Quantitative Non-targeted Analysis Workflow to Characterize PFAS in Environmental Waters.
Shirley Pu, Heather D Whitehead, James P McCord, Timothy J Buckley, Andri Dahlmeier, Nathaniel Charest

Anal Chem· December 2025

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Correction to: Examining the effects of analytical replication on data quality in a non‑targeted analysis experiment.
Troy M Ferland, Heather D Whitehead, Timothy J Buckley, Alex Chao, Jeffrey M Minucci, Nathaniel Charest

Anal Bioanal Chem· November 2025

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Curating and Visualizing the Analytical Methods and the Open Spectral Database's Chemical Functional Use Taxonomy.
E Tyler Carr, Gregory Janesch, Nathaniel Charest, Michael Zurek-Ost, Katherine Phillips

J Chem Inf Model· September 2025

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Physicochemical Property Models for Poly- and Perfluorinated Alkyl Substances and Other Chemical Classes.
Todd M Martin, Landon R Batts, Nathaniel Charest, Charles N Lowe, Gabriel Sinclair

J Chem Inf Model· September 2025

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Prediction of Fraction Unbound in Human Plasma for Per- and Polyfluoroalkyl Substances: Evaluating Transfer Learning as an Algorithmic Solution to the Problem of Sparse Data.
Gabriel Sinclair, Nathaniel Charest, Barbara A Wetmore, Olivia Frazier, Hunter A Fisher

J Chem Inf Model· August 2025

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Examining structure-based surrogate selection for quantitative non-targeted analysis.
Nathaniel Charest, Shirley Pu, James P McCord, Antony J Williams, Jon R Sobus

Anal Bioanal Chem· July 2025

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Examining the effects of analytical replication on data quality in a non-targeted analysis experiment.
Troy M Ferland, Heather D Whitehead, Timothy J Buckley, Alex Chao, Jeffrey M Minucci, Nathaniel Charest

Anal Bioanal Chem· July 2025

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ExpoPath: A method for identifying and annotating exposure pathways from chemical co-occurrence networks.
Michael A Zurek-Ost, Katherine A Phillips, Antony J Williams, Adam Edelman-Muñoz, Nathaniel Charest

Sci Total Environ· June 2025

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Correction to Citation in "Combined and Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity".
Nathaniel Charest, Gabriel Sinclair, Stephanie A Eytcheson, Daniel T Chang, Todd M Martin

J Chem Inf Model· June 2025

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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods.
Gregory Janesch, Erik Tyler Carr, Sakuntala Sivasupramaniam, Nathaniel Charest, Valery Tkachenko

J Vis Exp· June 2025

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Combined and Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity.
Nathaniel Charest, Gabriel Sinclair, Stephanie A Eytcheson, Daniel T Chang, Todd M Martin

J Chem Inf Model· May 2025

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Filling the Gaps in PFAS Detection: Integrating GC-MS Non-Targeted Analysis for Comprehensive Environmental Monitoring and Exposure Assessment.
Seth R Newton, John A Bowden, Nathaniel Charest, Stephen R Jackson, Jeremy P Koelmel

Environ Sci Technol Lett· January 2025

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Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure-activity relationship (q-RASAR) with the application of machine learning.
Arkaprava Banerjee, Supratik Kar, Kunal Roy, Grace Patlewicz, Nathaniel Charest

Crit Rev Toxicol· October 2024

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Improving predictions of compound amenability for liquid chromatography-mass spectrometry to enhance non-targeted analysis.
Nathaniel Charest, Charles N Lowe, Christian Ramsland, Brian Meyer, Vicente Samano

Anal Bioanal Chem· April 2024

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Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling.
Kamel Mansouri, José T Moreira-Filho, Charles N Lowe, Nathaniel Charest, Todd Martin

J Cheminform· February 2024

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Discovering pathways through ribozyme fitness landscapes using information theoretic quantification of epistasis.
Nathaniel Charest, Yuning Shen, Yei-Chen Lai, Irene A Chen, Joan-Emma Shea

RNA· November 2023

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Paths to cheminformatics: Q&A with Nathaniel Charest.
Nathaniel Charest

J Cheminform· October 2023

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Transparency in Modeling through Careful Application of OECD's QSAR/QSPR Principles via a Curated Water Solubility Data Set.
Charles N Lowe, Nathaniel Charest, Christian Ramsland, Daniel T Chang, Todd M Martin

Chem Res Toxicol· March 2023

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Latent Models of Molecular Dynamics Data: Automatic Order Parameter Generation for Peptide Fibrillization.
Nathaniel Charest, Michael Tro, Michael T Bowers, Joan-Emma Shea

J Phys Chem B· September 2020

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The Classifying Autoencoder: Gaining Insight into Amyloid Assembly of Peptides and Proteins.
Michael J Tro, Nathaniel Charest, Zachary Taitz, Joan-Emma Shea, Michael T Bowers

J Phys Chem B· June 2019

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Systematic derivation of implicit solvent models for the study of polymer collapse.
Bin Song, Nathaniel Charest, Herbert Alexander Morriss-Andrews, Valeria Molinero, Joan-Emma Shea

J Comput Chem· June 2017

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