Science Inventory

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Sobus, J., K. Phillips, J. Grossman, A. Chao, A. Williams, C. Grulke, A. Richard, A. McEachran, AND E. Ulrich. Cross-Laboratory Comparison of Non-Targeted Analysis Method Performance using Complex Synthetic Mixtures. Pittcon, Philadelphia, PA, March 18 - 22, 2023. https://doi.org/10.23645/epacomptox.22294456

Isaacs, K., J. Wall, A. Williams, K. Hobbie, J. Sobus, E. Ulrich, D. Lyons, K. Dionisio, A. Williams, C. Grulke, C. Foster, J. McCoy, AND C. Bevington. A harmonized chemical monitoring database for support of exposure assessments. Scientific Data. Springer Nature, New York, NY, 9:314, (2022). https://doi.org/10.1038/s41597-022-01365-8

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

Boyce, M., B. Meyer, C. Grulke, L. Lizarraga, AND G. Patlewicz. Comparing the performance and coverage of selected in silico (liver) metabolism tools relative to reported studies in the literature to inform analogue selection in read-across: A case study. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 21:100208, (2022). https://doi.org/10.1016/j.comtox.2021.100208

Lowe, C., K. Isaacs, A. McEachran, C. Grulke, J. Sobus, E. Ulrich, A. Richard, A. Chao, J. Wambaugh, AND A. Williams. Predicting Compound Amenability with Liquid Chromatography Mass Spectrometry to Improve Non-Targeted Analysis. NTA Focused Topic Meeting (SETAC), Durham, NC, May 22 - 26, 2022. https://doi.org/10.23645/epacomptox.19765663

Bundy, J., R. Judson, A. Williams, C. Grulke, I. Shah, AND L. Everett. Predicting Molecular Initiating Events Using Chemical Target Annotations and Gene Expression. BioData Mining. BioMed Central Ltd, London, Uk, (15):7, (2022). https://doi.org/10.1186/s13040-022-00292-z

Thompson, C., J. Firman, M. Goldsmith, C. Grulke, Y. Tan, A. Paini, P. Penson, R. Sayre, S. Webb, AND J. Madden. A Systematic Review of Published Physiologically-based Kinetic Models and an Assessment of their Chemical Space Coverage. ATLA: Alternatives to Laboratory Animals. Frame, Nottingham, Uk, 49(5):197-208, (2021). https://doi.org/10.1177/02611929211060264

Williams, A., T. Martin, Chris Grulke, AND K. Mansouri. Accessing bulk predicted QSAR data via batch search functionality in the CompTox Chemicals Dashboard (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15074892

Willighagen, E., A. Williams, Chris Grulke, A. Richard, AND A. Jacobs. Advancing the accuracy of open chemical information with CAS Common Chemistry. American Chemical Society (ACS) Spring 2021 National Meeting, Virtual, NC, April 05 - 30, 2021. https://doi.org/10.23645/epacomptox.16766545

Willighagen, E., A. Williams, C. Grulke, AND A. Jacobs. Advancing the accuracy of open chemical information with CAS Common Chemistry (ACS 2021). ACS Spring, Virtual, NC, April 05 - 30, 2021. https://doi.org/10.23645/epacomptox.24293551

Williams, A., L. Gaines, C. Grulke, C. Lowe, I. Thillainadarajah, B. Meyer, G. Patlewicz, AND A. Richard. Assembly and curation of a list of per- and polyfluoroalkyl substances (PFAS) to support environmental science research. Frontiers Submission, N/A, N/A, November 30, 2021.

Wambaugh, J., N. Sipes, J. Arnot, T. Brown, D. Dawson, S. Davidson, M. Devito, J. DiBella, S. Ferguson, M. Goldsmith, Chris Grulke, R. Judson, M. Lawless, K. Mansouri, G. Patlewicz, E. Papa, P. Pradeep, A. Sangion, R. Sayre, R. Tornero-Velez, AND B. Wetmore. Collaborative Evaluation of In Silico Predictions for High Throughput Toxicokinetics. QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15077418

Wambaugh, J., N. Sipes, J. Arnot, T. Brown, D. Dawson, S. Davidson, M. Devito, J. DiBella, S. Ferguson, R. Goldsmith, Chris Grulke, R. Judson, M. Lawless, K. Mansouri, G. Patlewicz, E. Papa, P. Pradeep, A. Sangion, R. Sayre, R. Tornero-Velez, AND B. Wetmore. Collaborative Evaluation of In Silico Predictions for High Throughput Toxicokinetics (QSAR). Workshop on (Quantitative) Structure-Activity Relationships in Environmental and Health Sciences, Virtual, NC, June 07 - 09, 2021. https://doi.org/10.23645/epacomptox.16554114

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

Boyce, M., B. Meyer, Chris Grulke, AND G. Patlewicz. Comparing performance of in silico metabolism tools using data derived from literature and non-targeted analysis. QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15074556

Kolmar, S. AND Chris Grulke. Determining the Predictive Limit of QSAR Models (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15070269

Williams, A., C. Lowe, Chris Grulke, G. Patlewicz, AND A. Richard. Developing a list of per- and polyfluoroalkyl (PFAS) chemicals from public domain databases (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15075243

Lowe, C., G. Sinclair, C. Ramsland, T. Martin, Chris Grulke, AND A. Williams. Establishing Best Practices for Water Solubility Dataset Curation. American Chemical Society (ACS) Fall 2021 National Meeting, Virtual, NC, August 22 - 26, 2021. https://doi.org/10.23645/epacomptox.15420534

Lowe, C., G. Sinclair, C. Ramsland, T. Martin, Chris Grulke, AND A. Williams. Establishing Best Practices for Water Solubility Dataset Curation (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.16539939

Boyce, M., B. Meyer, V. Samano, Chris Grulke, L. Lizarraga, AND G. Patlewicz. Filling Metabolism Data Gaps in Read-across . U.S. EPA ORD, CSS Research Program Board of Scientific Counselors (BOSC), Virtual, NC, February 02 - 05, 2021. https://doi.org/10.23645/epacomptox.13713790

Sobus, J., E. Ulrich, J. Grossman, A. Chao, S. Newton, A. Williams, A. Richard, Chris Grulke, A. McEachran, R. Singh, H. Al-Ghoul, AND L. Groff. Findings from EPA's Non-Targeted Analysis Collaborative Trial (ENTACT)(CIDC). NIH Compound Identification Development Cores (CIDC) Webinar, Virtual, NC, May 10, 2021. https://doi.org/10.23645/epacomptox.17411225

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