Science Inventory

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Langlois-Miller, C., H. Al-Ghoul, L. Groff, K. Isaacs, E. Ulrich, S. Laughlin, H. Liberatore, C. Lowe, J. McCord, J. Minucci, K. Phillips, Tom Purucker, R. Singh, M. Strynar, A. Marcotte, C. Grulke, J. Grossman, A. McEachran, AND K. Mansouri. OLEM Perspective on Non-Targeted Analysis for Emergency Response. Board of Scientific Counselors (BOSC) Webinar, Virtual, N/A, November 04, 2021. https://doi.org/10.23645/epacomptox.16918747

Mansouri, K., Chris Grulke, R. Judson, A. Richard, A. Williams, AND N. Kleinstreuer. Open-source QSAR-ready chemical structure standardization workflow. QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15070041

Lowe, C., K. Isaacs, A. McEachran, Chris Grulke, J. Sobus, E. Ulrich, A. Chao, AND A. Williams. Predicting Chromatography-tandem Mass Spectrometry Amenability to Improve Non-targeted Analysis (Agilent). Agilent Online Webinar, Virtual, NC, February 26, 2021. https://doi.org/10.23645/epacomptox.14188553

Lowe, C., K. Isaacs, A. McEachran, Chris 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. American Chemical Society (ACS) Fall 2021 National Meeting, Virtual, NC, August 22 - 26, 2021. https://doi.org/10.23645/epacomptox.15411699

Lowe, C., K. Isaacs, A. McEachran, Chris 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 (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.15078534

Bundy, J., R. Judson, A. Williams, Chris Grulke, I. Shah, AND L. Everett. Predicting Molecular Initiating Events From Gene Expression Profiles. Society of Toxicology 2021 Annual Meeting (Virtual Event), Virtual, NC, March 12 - 26, 2021. https://doi.org/10.23645/epacomptox.25833280

Bundy, J., R. Judson, A. Williams, Chris Grulke, I. Shah, AND L. Everett. Predicting Molecular Initiating Events from High Throughput Transcriptomic Screening using Machine Learning. Midsouth Computational Biology & Bioinformatics Society (MCBIOS) and MAQC 2021 Joint Conference, Virtual, North Carolina, April 26 - 30, 2021. https://doi.org/10.23645/epacomptox.16764067

Bundy, J., R. Judson, A. Williams, Chris Grulke, I. Shah, AND L. Everett. Predicting Molecular Initiating Events from High Throughput Transcriptomic Screening using Machine Learning (EGMS 2021). 2021 Environmental Mutagenesis and Genomics Society Annual Meeting (Virtual), Virtual, NC, September 22 - 25, 2021. https://doi.org/10.23645/epacomptox.17131187

Bundy, J., R. Judson, I. Shah, A. Williams, Chris Grulke, AND L. Everett. Predicting Molecular Initiating Events from High Throughput Transcriptomic Screening using Machine Learning (ISMB 2021). Intelligent Systems for Molecular Biology (ISMB), Virtual, NC, July 25 - 30, 2021.

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. Analytical and Bioanalytical Chemistry. Springer, New York, NY, 413(30):7495-7508, (2021). https://doi.org/10.1007/s00216-021-03713-w

Grulke, Chris, A. Williams, B. Meyer, AND A. Richard. Representation and Enumeration of UVCB Substances to Enable QSAR Predictions for Substances with Structural Uncertainty (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.15101832

Kolmar, S. AND C. Grulke. The Effect of Noise on the Predictive Limit of QSAR Models. Journal of Cheminformatics. Springer, New York, NY, 13:92, (2021). https://doi.org/10.1186/s13321-021-00571-7

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

Williams, A., Chris Grulke, AND S. Richardson. Web-based access to data for >600 disinfection by-products via the US-EPA CompTox Chemicals Dashboard. ACS National Meeting & Exposition, Atlanta, Georgia, August 22 - 26, 2021. https://doi.org/10.23645/epacomptox.16583747

Boyce, M., B. Meyer, Chris Grulke, AND G. Patlewicz. An Evaluation of Performance and Coverage of Selected in Silico Metabolism Tools. ASCCT, RTP, NC, October 20 - 23, 2020. https://doi.org/10.23645/epacomptox.24290584

Sayre, R., J. Wambaugh, AND C. Grulke. Database of pharmacokinetic time-series data and parameters for 144 environmental chemicals. Scientific Data. Springer Nature, New York, NY, 7:122, (2020). https://doi.org/10.1038/s41597-020-0455-1

Lowe, C., Chris Grulke, AND A. Williams. Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling (ACS Fall 2020). American Chemical Society Fall 2020 meeting, RTP, NC, August 17 - 20, 2020. https://doi.org/10.23645/epacomptox.12824438

Lowe, C., Chris Grulke, AND A. Williams. Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling (Beilstein). Belstein Open Science Symposium, Frankfurt, N/A, GERMANY, October 27 - 28, 2020. https://doi.org/10.23645/epacomptox.13138679

Lowe, C., Chris Grulke, AND A. Williams. Development of a Water Solubility Dataset to Establish Best Practices for Curating New Datasets for QSAR Modeling (Pacifichem). Pacifichem Conference (Pacific Basin Chemical Societies), Honolulu, Hawaii, December 15 - 20, 2020.

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. EPA’s research initiatives on non-targeted analyses of environmental chemicals. American Chemical Society Fall 2020 Annual Meeting & Expo (Virtual), San Francisco, California, August 17 - 20, 2020. https://doi.org/10.23645/epacomptox.13157471

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). Biomonitoring California Scientific Guidance Panel Meeting, Virtual, Webinar, July 14, 2020. https://doi.org/10.23645/epacomptox.13194521

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) (WC Metabolomics). West Coast Metabolomics Center Webinar, RTP, NC, October 07, 2020. https://doi.org/10.23645/epacomptox.13376873

Wambaugh, J., M. Linakis, M. Evans, K. Isaacs, R. Sayre, Chris Grulke, R. Pearce, Mark A. Sfeir, M. Breen, N. Sipes, H. Pangburn, AND J. Gearhart. High Throughput Toxicokinetic (HTTK) Modeling of Inhalation Exposures. American Chemical Society Annual Meeting, Virtual, California, August 17 - 20, 2020. https://doi.org/10.23645/epacomptox.16663450

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

Shobair, Mahmoud A., D. Chang, Chris Grulke, K. Paul-Friedman, AND A. Richard. Integrating in silico and in vitro data to identify putative thyrotropin-releasing hormone receptor ligands. ACS Fall meeting, acs.org, San Francisco, California, August 16 - 20, 2020. https://doi.org/10.23645/epacomptox.12822230