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25
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2023
Buckley, T., P. Egeghy, K. Isaacs, A. Richard, C. Ring, R. Sayre, J. Sobus, R. Thomas, E. Ulrich, J. Wambaugh, AND A. Williams. Cutting-edge computational chemical exposure research at the U.S. Environmental Protection Agency. ENVIRONMENT INTERNATIONAL. Elsevier B.V., Amsterdam, Netherlands, 178:108097, (2023). https://doi.org/10.1016/j.envint.2023.108097
2022
Williams, A., L. Gaines, C. Grulke, C. Lowe, G. Sinclair, V. Samano, I. Thillainadarajah, B. Meyer, G. Patlewicz, AND A. Richard. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research. Frontiers in Environmental Science. Frontiers, Lausanne, Switzerland, 10:850019, (2022). https://doi.org/10.3389/fenvs.2022.850019
Richard, A., H. Hidle, G. Patlewicz, AND A. Williams. Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach. Frontiers in Environmental Science. Frontiers, Lausanne, Switzerland, 10:865488, (2022). https://doi.org/10.3389/fenvs.2022.865488
Sinclair, G., I. Thillainadarajah, B. Meyer, V. Samano, S. Sivasupramaniam, L. Adams, E. Willighagen, A. Richard, M. Walker, AND A. Williams. Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 62(20):4888-4905, (2022). https://doi.org/10.1021/acs.jcim.2c00886
2021
Lowe, C. AND A. Williams. Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 61(2):565-570, (2021). https://doi.org/10.1021/acs.jcim.0c01273
2020
Mansouri, K., N. Kleinstreuer, R. Judson, A. Williams, I. Shah, AND A. Richard. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. ENVIRONMENTAL HEALTH PERSPECTIVES. National Institute of Environmental Health Sciences (NIEHS), Research Triangle Park, NC, 128(2):27002, (2020). https://doi.org/10.1289/EHP5580
Chao, A., H. Al Ghoul, A. McEachran, I. Balabin, T. Transue, T. Cathey, J. Grossman, R. Singh, E. Ulrich, A. Williams, AND J. Sobus. In Silico MS/MS Spectra for Identifying Unknowns: A Critical Examination Using CFM-ID Algorithms and ENTACT Mixture Samples. Analytical and Bioanalytical Chemistry. Springer, New York, NY, 412:1303–1315, (2020). https://doi.org/10.1007/s00216-019-02351-7
2019
Pleil, J., A. Hansel, AND J. Beauchamp. Advances in proton transfer reaction mass spectrometry (PTR-MS): applications in exhaled breath analysis, food science, and atmospheric chemistry. Journal of Breath Research. Institute of Physics Publishing, Bristol, Uk, 13(3):039002, (2019).
Pleil, J. AND A. Williams. Centralized resource for chemicals from the human volatilome in an interactive open-sourced database. Journal of Breath Research. Institute of Physics Publishing, Bristol, Uk, 13(4):040201, (2019). https://doi.org/10.1088/1752-7163/ab2fa2
Grulke, C., A. Williams, I. Thillainadarajah, AND A. Richard. EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 12:100096, (2019). https://doi.org/10.1016/j.comtox.2019.100096
Ulrich, E., J. Sobus, Chris Grulke, A. Richard, S. Newton, M. Strynar, K. Mansouri, AND A. Williams. EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings. Analytical and Bioanalytical Chemistry. Springer, New York, NY, 411(4):853-866, (2019). https://doi.org/10.1007/s00216-018-1435-6
2018
McEachran, A., K. Mansouri, S. Newton, B. Beverly, J. Sobus, AND A. Williams. A comparison of three liquid chromatography (LC) retention time prediction models. TALANTA. Elsevier Science Ltd, New York, NY, 182:371-379, (2018). https://doi.org/10.1016/j.talanta.2018.01.022
Newton, S., R. McMahen, J. Sobus, K. Mansouri, A. Williams, A. McEachran, AND M. Strynar. Suspect Screening and Non-Targeted Analysis of Drinking Water Using Point-Of-Use Filters. ENVIRONMENTAL POLLUTION. Elsevier Science Ltd, New York, NY, 234:297-306, (2018).
McEachran, A., K. Mansouri, Chris Grulke, E. Schymanski, C. Ruttkies, AND A. Williams. “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies. Journal of Cheminformatics. Springer, New York, NY, 10(45):1-16, (2018).
2017
McEachran, A., J. Sobus, AND A. Williams. Identifying known unknowns using the US EPA's CompTox Chemistry Dashboard. Analytical and Bioanalytical Chemistry. Springer, New York, NY, 409(7):1729-1735, (2017).
Fitzpatrick, J., D. Roberts, AND G. Patlewicz. Is skin penetration a determining factor in skin sensitization potential and potency? Refuting the notion of a LogKow threshold for Skin Sensitization. JOURNAL OF APPLIED TOXICOLOGY. John Wiley & Sons, Ltd., Indianapolis, IN, 37(1):117-127, (2017).
Williams, A., Chris Grulke, J. Edwards, A. McEachran, K. Mansouri, N. Baker, G. Patlewicz, I. Shah, J. Wambaugh, R. Judson, AND A. Richard. The CompTox Chemistry Dashboard - A Community Data Resource for Environmental Chemistry. Journal of Cheminformatics. Springer, New York, NY, 9(61):1-27, (2017).
Kuenemann, M., M. Szymczyk, Y. Chen, N. Sultana, D. Hinks, H. Freeman, A. Williams, D. Fourches, AND N. Vinueza. Weaver’s Historic Accessible Collection of Synthetic Dyes: A Cheminformatics Analysis. Chemical Science. RSC Publishing, Cambridge, Uk, (8):4334-4339, (2017). https://doi.org/10.1039/c7sc00567a
2016
Mansouri, K., Chris Grulke, A. Richard, R. Judson, AND A. Williams. An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, 27(11):911-937, (2016).
Wexler, P., R. Judson, S. de Marcellus, J. De Knecht, AND E. Leinala. Health Effects of Toxicants: Online Knowledge Support. LIFE SCIENCES. Elsevier Science Ltd, New York, NY, 145:284-293, (2016).
Rager, J., M. Strynar, S. Liang, R. McMahen, A. Richard, C. Grukle, J. Wambaugh, K. Isaacs, R. Judson, A. Williams, AND J. Sobus. Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring. ENVIRONMENT INTERNATIONAL. Elsevier Science Ltd, New York, NY, 88:269-280, (2016).
Shah, I., J. Liu, Richard S. Judson, Russell S. Thomas, AND G. Patlewicz. Systematically evaluating read-across prediction and performance using a local validity approach characterized by chemical structure and bioactivity information. REGULATORY TOXICOLOGY AND PHARMACOLOGY. Elsevier Science Ltd, New York, NY, 79:12-24, (2016).
Richard, A., R. Judson, K. Houck, C. Grulke, P. Volarath, I. Thillainadarajah, C. Yang, J. Rathman, M. Martin, J. Wambaugh, T. Knudsen, K. Mansouri, J. Kancherla, G. Tier, A. Williams, S. Little, K. Crofton, AND R. Thomas. The ToxCast Chemical Landscape - Paving the Road to 21st Century Toxicology. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, 29(8):1225-1251, (2016).
2013
Shen, J., L. Xu, H. Fang, A. M. RICHARD, J. D. Bray, R. JUDSON, G. Zhou, T. J. Colatsky, J. L. Aungst, C. Teng, S. C. Harris, W. Ge, AND S. Y. Dai. EADB: An Estrogenic Activity Database for Assessing Potential Endocrine Activity. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 135(2):277-291, (2013).
2012
JUDSON, R. S., M. T. MARTIN, P. P. EGEGHY, S. GANGWAL, D. M. REIF, P. KOTHIYA, M. A. WOLF, T. CATHEY, T. R. TRANSUE, D. SMITH, J. VAIL, A. FRAME, S. MOSHER, E. A. COHEN-HUBAL, AND A. M. RICHARD. Aggregating Data for Computational Toxicology Applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System. International Journal of Molecular Sciences. MDPI, Basel, Switzerland, 13(2):1805-1831, (2012).