Science Inventory

Richard, A., R. Lougee, M. Adams, H. Hidle, C. Yang, J. Rathman, T. Magdziarz, A. Williams, G. Patlewicz, AND B. Bienfait. A New CSRML Structure-Based Fingerprint Method for Profiling and Categorizing Per- and Polyfluoroalkyl Substances (PFAS). CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, 36(3):508-534, (2023). https://doi.org/10.1021/acs.chemrestox.2c00403

Shobair, Mahmoud A., Chris Grulke, D. Chang, R. Lougee, K. Paul-Friedman, AND A. Richard. Combining in silico structure-based methods and enrichment analysis to increase confidence in HTS results: Application to Tox21 TRHR assay. Society of Toxicology 2021 Virtual Annual Meeting, RTP, NC, March 12 - 26, 2021. https://doi.org/10.23645/epacomptox.14474052

Wang, J., A. Richard, A. Murr, A. Buckalew, R. Lougee, Mahmoud A. Shobair, D. Hallinger, S. Laws, AND T. Stoker. Expanded High-Throughput Screening and Chemotype-Enrichment Analysis of the Phase II:e1k ToxCast Library for Human Sodium-Iodide Symporter (NIS) Inhibition. Archives of Toxicology. Springer, New York, NY, 95(5):1723-1737, (2021). https://doi.org/10.1007/s00204-021-03006-2

Shobair, Mahmoud A., D. Chang, R. Lougee, K. Paul-Friedman, Chris Grulke, J. Zhao, R. Huang, M. Xia, AND A. Richard. In silico and cheminformatics enrichment analysis to increase confidence in in vitro high-throughput screening (HTS) results: Application to Tox21 thyrotropin-releasing hormone receptor (TRHR) assay. QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15101949

Richard, A., R. Lougee, Chris Grulke, J. Wang, Mahmoud A. Shobair, G. Patlewicz, AND C. Yang. Inverting the SAR paradigm: Applications of a Chemotype-Enrichment Approach within EPA’s Computational Toxicology Programs (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences June 2021, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15106026

Richard, A., R. Lougee, G. Patlewicz, Chris Grulke, A. Williams, C. Yang, J. Rathman, AND T. Magdziarz. New CSRML-based features to categorize and fingerprint PFAS structure lists for cheminformatics analysis and read-across. 19th International Workshop on (Quantitative) Structure-Activity Relationships in Environmental and Health Sciences (QSAR2021), Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15105216

Richard, A., R. Lougee, G. Patlewicz, Chris Grulke, A. Williams, C. Yang, J. Rathman, AND T. Magdziarz. New public CSRML-based structure-fingerprint method for profiling and categorizing PFAS structures for modeling and read-across. Society of Toxicology 2021 Virtual Annual meeting, Virtual, NC, March 12 - 26, 2021. https://doi.org/10.23645/epacomptox.14470782

Richard, A., R. Huang, S. Waidyanatha, P. Shinn, B. Collins, I. Thillainadarajah, Chris Grulke, A. Williams, R. Lougee, R. Judson, K. Houck, Mahmoud A. Shobair, C. Yang, J. Rathman, A. Yasgar, S. Fitzpatrick, A. Simeonov, R. Thomas, K. Crofton, R. Paules, J. Bucher, C. Austin, R. Kavlock, AND R. Tice. The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, 34(2):189-216, (2021). https://doi.org/10.1021/acs.chemrestox.0c00264

Nyffeler, J., C. Willis, R. Lougee, A. Richard, K. Friedman, AND J. Harrill. Bioactivity screening of environmental chemicals using imaging-based high-throughput phenotypic profiling. TOXICOLOGY AND APPLIED PHARMACOLOGY. Academic Press Incorporated, Orlando, FL, 389:114876, (2020). https://doi.org/10.1016/j.taap.2019.114876

Shobair, Mahmoud A., Chris Grulke, D. Chang, R. Lougee, K. Paul-Friedman, AND A. Richard. Integrating in silico and in vitro data for New Approach Methods evaluation: Application to Tox21 TRHR assay results. The American Society for Cellular and Computational Toxicology (ASCCT) 2020 annual meeting, DURHAM, North Carolina, October 21 - 22, 2020. https://doi.org/10.23645/epacomptox.13148168

Lougee, R., G. Patlewicz, Chris Grulke, A. Williams, C. Yany, J. Rathman, T. Magdziarz, AND A. Richard. PFAS Toxprints: A Hierarchical Structure-Based Categorization Method for Characterization of Per- and Polyfluoroalkyl Substances. American Chemical Society Fall 2020 Meeting (Virtual), San Francisco, California, August 16 - 20, 2020. https://doi.org/10.23645/epacomptox.12834329

Fay, K., K. Markey, K. Mansouri, J. Prindiville, G. Patlewicz, A. Richard, R. Lougee, Mahmoud A. Shobair, M. Lewis, E. Saluck, AND D. Chang. Revisiting and Updating Chemical Categorizations using chemical fingerprint and High-Throughput Screening Data - ACS 2020. ACS, San Francisco, California, August 16 - 20, 2020. https://doi.org/10.23645/epacomptox.12830594

Chang, D., K. Fay, K. Markey, M. Phillips, G. Patlewicz, A. Richard, L. Scarano, Mahmoud A. Shobair, R. Lougee, E. Saluck, J. Prindiville, C. Inglis, M. Lewis, AND K. Mansouri. Revisiting and updating chemical groupings with new approach methodologies. APCRA-5 Virtual Teleconference (Accelerating the Pace of Chemical Risk Assessment), Virtual, Virtual, August 26 - 27, 2020. https://doi.org/10.23645/epacomptox.13268963

Fay, K., K. Markey, K. Mansouri, J. Prindiville, G. Patlewicz, A. Richard, R. Lougee, Mahmoud A. Shobair, M. Lewis, E. Saluck, AND D. Chang. Revisiting and updating chemical groupings with new approach methodologies (Presentation by Dan Chang). ICCVAM RAWG, Virtual, Virtual, May 29, 2020. https://doi.org/10.23645/epacomptox.12564074

Friedman, K., M. Gagne, L. Loo, P. Karamertzanis, T. Netzeva, T. Sobanski, J. Franzosa, A. Richard, R. Lougee, A. Gissi, J. Lee, M. Angrish, J. Dorne, S. Foster, K. Raffaele, T. Bahadori, M. Gwinn, J. Lambert, M. Whelan, M. Rasenberg, T. Barton-Maclaren, AND R. Thomas. Utility of In Vitro Bioactivity as a Lower Bound Estimate of In Vivo Adverse Effect Levels and in Risk-Based Prioritization. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 173(1):202-225, (2020). https://doi.org/10.1093/toxsci/kfz201

Richard, A., R. Lougee, Chris Grulke, N. Baker, J. Wang, AND A. Williams. Applications of a Chemotype-Enrichment Approach to the ToxCast Data Landscape and Beyond: Inverting the SAR Paradigm. Presented at American Chemical Society Spring meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8083343

Nelms, M., R. Lougee, D. Roberts, A. Richard, AND G. Patlewicz. Comparing and contrasting the coverage of publicly available structural alerts for protein binding. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 12:100100, (2019). https://doi.org/10.1016/j.comtox.2019.100100

Lougee, R., A. Richard, Chris Grulke, AND A. Williams. Evaluation of the Chemotype-Enrichment Workflow: A Tool for Independent Evaluation of Biological Activity Thresholds and a Comparison with QSAR Methods. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.7973348

Wang, J., D. Hallinger, A. Murr, A. Buckalew, R. Lougee, A. Richard, S. Laws, AND T. Stoker. High-Throughput Screening and Chemotype-Enrichment Analysis of ToxCast Phase II Chemicals Evaluated for Human Sodium-Iodide Symporter (NIS) Inhibition. ENVIRONMENT INTERNATIONAL. Elsevier B.V., Amsterdam, Netherlands, 126:377-386, (2019). https://doi.org/10.1016/j.envint.2019.02.024

Richard, A., Chris Grulke, A. McEachran, R. Lougee, AND A. Williams. Analytical QC Challenges in EPA’s Computational Toxicology Program: ToxCast data to environmental samples. Presented at EPA's Non-Targeted Analysis Collaborative Trial (ENTACT), RTP, NC, August 13 - 15, 2018. https://doi.org/10.23645/epacomptox.7227473

Lougee, R., A. Richard, AND Chris Grulke. Chemotype-Enrichment Workflow: A univariate analysis workflow for exploring chemical feature enrichments across EPA’s ToxCast chemical-assay landscape. American Chemical Society Spring Meeting, New Orleans,LA, March 18 - 22, 2018. https://doi.org/10.23645/epacomptox.7243166

Richard, A., R. Lougee, Chris Grulke, K. Connors, K. Paul-Friedman, T. Shafer, J. Rathman, C. Yang, AND A. Williams. Use of ToxPrint chemotypes for exploring chemical feature enrichments across the ToxCast chemical-assay landscape. Society of Toxicology, San Antonio, TX, March 11 - 15, 2018.