Science Inventory

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Martin, T. Overview of T.E.S.T. (Toxicity Estimation Software Tool). Topics on Data Mining and QSPR: theory, applications, and publishing, Mexico CityM, June 18 - 21, 2017.

Martin, T., C. Lilavois, AND M. Barron. Prediction of pesticide acute toxicity using two-dimensional chemical descriptors and target species classification. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, 28(6):525-539, (2017). https://doi.org/10.1080/1062936X.2017.1343204

Williams, A., T. Martin, V. Tkachenko, Chris Grulke, AND K. Mansouri. Real-time prediction of Physicochemical and Toxicological Endpoints Using the Web-based CompTox Chemistry Dashboard (ACS Fall meeting) 10 of 12. Presented at ACS Fall Meeting, Washington, DC, August 20 - 24, 2017.

Carriger, J., T. Martin, AND M. Barron. A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors. AQUATIC TOXICOLOGY. Elsevier Science Ltd, New York, NY, 180:11-24, (2016).

Carriger, J., T. Martin, AND M. Barron. A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors-abstract. SETAC North America 37th Annual Meeting, Orlando, FL, November 06 - 10, 2016.

Williams, A., K. Mansouri, T. Martin, Christopher M. Grulke, John F. Wambaugh, R. Judson, A. Richard, G. Patlewicz, AND I. Shah. Data Aggregation, Curation and Modeling Approaches to Deliver Prediction Models to Support Computational Toxicology at the EPA (ACS Fall meeting). Presented at ACS Fall Meeting, Phildelphia, PA, August 21 - 25, 2016.

Williams, A., K. Mansouri, T. Martin, Chris Grulke, J. Wambaugh, R. Judson, G. Patlewicz, I. Shah, AND A. Richard. Delivering The Benefits of Chemical-Biological Integration in Computational Toxicology at the EPA (ACS Fall meeting). Presented at ACS Fall Meeting, Phildelphia, PA, August 21 - 25, 2016. https://doi.org/10.23645/epacomptox.5058490

Martin, T. Prediction of in vitro and in vivo oestrogen receptor activity using hierarchical clustering. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, 27(1):17-30, (2016).

Williams, A., Chris Grulke, J. Smith, K. Mansouri, A. McEachran, A. Richard, J. Edwards, J. Sobus, K. Dionisio, K. Phillips, AND T. Martin. The EPA Comptox Chemistry Dashboard . (BOSC). Presented at BOSC CSS Meeting, RTP, NC, November 16 - 18, 2016. https://doi.org/10.23645/epacomptox.5179072

Martin, T. Toxicity Estimation Software Tool (TEST). U.S. Environmental Protection Agency, Washington, DC, 2016.

Martin, T. User’s Guide for T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool) A Program to Estimate Toxicity from Molecular Structure. U.S. EPA Office of Research and Development, Washington, DC, EPA/600/R-16/058, 2016.

Martin, T., D. Young, CrystalR Jackson, AND M. Barron. Comparison of Global and Mode of Action-Based Models for Aquatic Toxicity. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 26(3):245-262, (2015).

Barron, M., CrystalR Jackson, AND T. Martin. MOAtox: A Comprehensive Mode of Action and Acute Aquatic Toxicity Database for Predictive Model Development. AQUATIC TOXICOLOGY. Elsevier Science Ltd, New York, NY, 161:102-107, (2015).

Barron, M., C. Lilavois, AND T. Martin. MOAtox: A comprehensive mode of action and acute aquatic toxicity database for predictive model development (SETAC abstract). SETAC North America 36th Annual Meeting, Salt Lake City, UT, November 01 - 05, 2015.

Barron, M., T. Martin, Chris Grulke, D. Young, C. Russom, N. Wang, AND CrystalR Jackson. Computational Chemistry-based Acute Aquatic Toxicity Mode of Action Assignment. SETAC North America 35th Annual Meeting, Vancouver, British Columbia, CANADA, November 09 - 13, 2014.

Benfenati, E., S. Pardoe, AND T. Martin. Using Toxicological Evidence from QSAR Models in Practice. ALTEX. Society ALTEX Edition, Kuesnacht, Switzerland, , 01-40, (2013).

Martin, T. M., Chris M. Grulke, D. M. Young, C. L. Russom, N. Y. Wang, C. R. Jackson, AND M. G. Barron. Prediction of aquatic toxicity mode of action using linear discriminant and random forest models. Journal of Chemical Information and Modeling. ACS Publications, Washington, DC, 53(9):2229-2239, (2013).

Martin, T. M., P. Harten, D. M. Young, E. N. Muratov, A. Golbraikh, H. Zhu, AND A. Tropsha. Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling? Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 52(10):2570-2578, (2012).

MARTIN, T. M. AND D. M. YOUNG. Environmental Optimization Using the WAste Reduction Algorithm (WAR). U.S. Environmental Protection Agency, Washington, DC, EPA/600/F-11/027, 2012.

MARTIN, T. M. Estimation of toxicity using the Toxicity Estimation Software Tool (TEST). U.S. Environmental Protection Agency, Washington, DC, EPA/600/F-11/019, 2012.

Martin, T., P. Harten, AND D. Young. TEST (Toxicity Estimation Software Tool) Ver 4.1. U.S. Environmental Protection Agency, Washington, DC, EPA/600/C-12/006, 2012.

Sushko, I., S. Novotarskyi, R. Körner, A. Pandey, A. Cherkasov, J. Li, P. Gramatica, K. Hansen, T. Schroeter, K. Mueller, L. Xi, H. Liu, X. Yao, T. Öberg, F. Hormozdiari, Dao, C. Sahinalp, R. Todeschini, P. Polishchuk, A. Artemenko, V. Kuz'min, T. M. MARTIN, D. M. YOUNG, D. Fourches, E. Muratov, A. Tropsha, I. Baskin, D. Horvath, G. Marcou, C. Muller, A. Varnek, V. V. Prokopenko, AND I. V. Tetko. Applicability domains for classification problems: benchmarking of distance to models for AMES mutagenicity set. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 50(12):2094-2111, (2010).

Zhu, H., A. Tropsha, T. M. MARTIN, AND D. M. YOUNG. Consensus Modeling of Oral Rat Acute Toxicity. Presented at QSAR 2010 Workshop, Montreal, QC, CANADA, May 24 - 28, 2010.

MARTIN, T. M. AND D. M. YOUNG. Prediction of Solvent Physical Properties using the Hierarchical Clustering Method. Presented at 2010 Fall ACS Meeting, Boston, MA, August 22 - 26, 2010.

Cassano, A., A. Manganaro, T. M. MARTIN, D. M. YOUNG, N. Piclin, M. Pintore, D. Bigoni, AND E. Benfenati. The CAESAR models for developmental toxicity. Chemistry Central Journal. BioMed Central Ltd, London, Uk, 4(Suppl 1):S4, (2010).