Publications

Browse and download a selection of scientific research papers, presentations, and posters. Feel free to contact us if you would like re-prints of any of these documents.

Posters

Cross, K.P., Hasselgren, C., Myatt, G.J., Integrated In Silico Methods for Predicting Human Hepatotoxicity, Poster presented at: Society of Toxicology (SOT) 56th Annual Meeting; 2017 March 12-16; Baltimore, MD.

Cross, K.P., Hasselgren, C., Myatt, G.J., In silico prediction of acute and chronic effects, Poster presented at: American College of Toxicology (ACT) 37th Annual Meeting; 2016 November 6-9; Baltimore, MD.

Guo, D., Kruhlak, N.L., Stavitskaya, L., Cross, K.P., Bower, D.A., Characterizing Compound Classes by Rodent Carcinogenicity Tumor Severity and Type, Poster presented at: American College of Toxicology (ACT) 37th Annual Meeting; 2016 November 6-9; Baltimore, MD.

Cross, K.P., Hasselgren, C., Myatt, G.J., Mitigation of Bacterial Mutation (Q)SAR Alerts using Limited-Ames and Tester Strain Data, Poster presented at: Society of Toxicology (SOT) 55th Annual Meeting and ToxExpo; 2016 March 13-17; New Orleans, LA.

Myatt, G.J., Bower, D.A., Cross, K.P., Hasselgren, C., Quigley, D.P., Improving (Q)SAR Prediction of Alkyl Halide Mutagenicity Using Knowledge From Public, Regulatory, and Proprietary Databases, Poster presented at: Society of Toxicology (SOT) 55th Annual Meeting and ToxExpo; 2016 March 13-17; New Orleans, LA.

Cross, K.P., Myatt, G.J., Analysis of bacterial mutagenesis tester strains and carcinogenicity data by chemical class, Poster presented at: American College of Toxicology (ACT) 36th Annual Meeting; 2015 November 8-12; Summerlin, NV.

Cross, K.P., Myatt, G.J., Improving Expert Alerts For Predicting Bacterial Mutagenicity Using Knowledge From Public, Regulatory, And Proprietary Databases, Poster presented at: Environmental Mutagenesis and Genomics Society (EMGS) Meeting; 2015 September 26-30; New Orleans, LA.

Stavitskaya, L., Minnier, B.L., Powley, M.W., Hartman, N.R., Kruhlak, N.L., Importance of Comprehensive Reporting of (Q)SAR Assessments Under ICH M7, Poster presented at: Society of Toxicology (SOT) 54th Annual Meeting; 2015 March 22-26; San Diego, CA.

Kruhlak, N.L., Guo, D., Cross, K.P., Stavitskaya, L., Enhanced (Q)SAR Models for Prediction Rodent Carcinogenicity, Poster presented at: Society of Toxicology (SOT) 54th Annual Meeting; 2015 March 22-26; San Diego, CA.

Cross, K.P., Kruhlak, N.L., Myatt, G.J., Stavitskaya, L., White, A., Ensuring Regulatory Acceptable (Q)SAR Models and Expert Alerts for ICH M7 Reflect Proprietary Chemical Space, Poster presented at: American College of Toxicology (ACT) 35th Annual Meeting; 2014 November 9-12; Orlando, FL.

Quigley, D.P., Myatt, G.J., Bower, D.A., Cross, K.P., Computational Platform for Green Chemistry, Poster presented at: US EPA Chemical Safety Research: Second ToxCast Data Summit; 2014 September 29-30; EPA RTP Campus, Durham, NC.

Myatt, G.J., Cross. K.P., Stavitskaya, L., Kruhlak, N.L., White, A.T., Ensuring in silico Models for Regulatory Purposes Reflect Proprietary Chemical Space, Poster presented at: Genetic Toxicity Association (GTA) Meeting, 2014 May 7-8; Newark, DE.

Stavitskaya, L., Minnier, B.L., Kruhlak, N.L., Benchmarking Assessment of Open Source and Newly Released Salmonella Mutagenicity (Q)SAR Models for Potential Use Under ICH M7, Poster presented at: Society of Toxicology (SOT) 53rd Annual Meeting; 2014 March 23-27; Phoenix, AZ.

Stavitskaya, L., Minnier, B.L., Benz, R.D., Kruhlak, N.L., Development of Improved QSAR Models for Predicting A-T Base Pair Mutations, Poster presented at: Genetic Toxicity Association (GTA) Meeting; 2013 October 16-17; Newark, DE.

Cross, K.P., Stavitskaya, L., Benz, R.D., Kruhlak, N.L., Characterizing the Domain of QSAR Models Predicting Genotoxicity, Poster presented at: Genetic Toxicity Association (GTA) Meeting; 2013 October 16-17; Newark, DE.

Stavitskaya, L., Minnier, B.L., Benz, R.D., Kruhlak, N.L., Development of Improved Salmonella Mutagenicity QSAR Models Using Structural Fingerprints of Known Toxicophores, Poster presented at: Society of Toxicology (SOT) 52nd Annual Meeting; 2013 March 10-14; San Antonio, TX.

Cross, K.P., Myatt, G.J., Muldoon-Jacobs, K., Arvidson, K., Characterization of Bacterial Mutagenicity QSAR Predictions of Food Additives to Support Safety Assessments in a Regulatory Setting, Poster presented at: Society of Toxicology (SOT) 52nd Annual Meeting; 2013 March 10-14; San Antonio, TX.

Moghaddam, S., Quigley, D.P., Page, S., Bloom, R., Sadrieh, S., Prediction of Acute Aquatic Toxicity Endpoints of Pharmaceuticals by QSAR modeling, Poster presented at: Society of Environmental Toxicology and Chemistry (SETAC) North America 33rd Annual Meeting; 2012 November 11-15; Long Beach, CA.

Stavitskaya, L., Kruhlak, N.L., Cross, K.P., Minnier, B.L., Bower, D.A., Chakravarti, S., Roustem, Saiakhov, Benz, R.D., Development of Improved In Silico Models for Predicting Rodent Carcinogenicity, Poster presented at: American College of Toxicology (ACT) 33rd Annual Meeting; 2012 November 4-7; Orlando, FL.

Cross, K.P., Stavitskaya, L., Benz, R.D., Kruhlak, N.L., Identifying Structure-Activity Cliffs in a Salmonella QSAR Model for Predicting the Potential Mutagenicity of Genotoxic Drug Impurities and Other Organic Molecules, Poster presented at: Environmental Mutagens Society (EMS) Meeting; 2012 September 8-12; Bellevue, Washington.

Kruhlak, N.L, Cross, K.P., Minnier, B.L., Bower, D.A., Benz, R.D., Characterization and Application of an External Validation Set for Salmonella Mutagenicity (Q)SAR Models Using Structural Fingerprints of Known Toxicophores, Poster presented at: Society of Toxicology (SOT) 51st Annual Meeting; 2012 March 11-15; San Francisco, CA.

Cross, K.P., Contrera, J.F., Methods for External Validation and Interpretation of (Q)SAR Models for Predicting Genotoxic Impurities, Poster presented at: American College of Toxicology (ACT) 32nd Annual Meeting; 2011 November 7-9; Phoenix, AZ.

Matthews, E.J., Cross, K.P., Consensus Multiple-Potency QSAR Modeling for Prediction of Rodent Carcinogenicity; Poster presented at: Society of Toxicology (SOT) 50th Annual Meeting; 2011 March 6-10; Washington, DC.

Kruhlak, N.L., Cross, K.P., Orogo, A.M., Characterization of a QSAR Model for Phospholipidosis Using a Hierarchical Scaffold Tree of Significant Molecular Features, Poster presented at: Society of Toxicology (SOT) 50th Annual Meeting; 2011 March 6-10; Washington, DC.

Myatt, G.J., Bower, D.A., Cross, K.P., Miller, S.A., Quigley, D.P., Hierarchical Scaffold Classification Of Repeated Dose Toxicity Databases, Poster prestented at: American College of Toxicology (ACT) 31st Annual Meeting; 2010 November 7-10; Baltimore, MD.

Presentations

Kruhlak, N., Stavitskays, L., Implementation of ICH M7 Recommended (Q)SAR Analyses, Presented at: Society of Toxicology (SOT) 55th Annual Meeting; 2016 March 13-17; New Orleans, LA.

Myatt, G.J., Benz, D., Cross, K.P., Leadscope Submission Tool, Presented at: American College of Toxicology (ACT) 35th Annual Meeting; 2015 November 7-11; Summerlin, NV.

Myatt, G.J., In silico mutagenicity assessment methodologies relating to E&L strategies, Presented at: Extractables & Leachables USA; 2015 May 12-14; Bethesda, MD.

Myatt G.J., Demonstrating how expert rule based tools are developed and implemented for effective GTI assessment strategies Presented at: Genotoxic Impurities Conference; 2014 June 24-25; Berlin, Germany.

Myatt, G.J., In silico toxicology: Current usage and future directions, Presented at: American College of Toxicology (ACT) 34th Annual Meeting; 2013 November 3-6; San Antonio, TX.

Myatt, G.J., Demonstrating the use of statistical-based QSAR methodologies to predict the bacterial mutagenicity assay presented at: Genotoxic Impurities Conference; 2013 June 19-20; Berlin, Germany.

Cross, K.P., In Silico Methods as Translational Tools for Supporting the Safety Assessment of Natural Health Products, Presented at: Society of Toxicology (SOT) 52nd Annual Meeting; 2013 March 10-14; San Antonio, TX.

Cross, K.P., Matthews, E.J., Identification and Classification of Genotoxic and non-Genotoxic Scaffolds in Rodent Carcinogenicity QSAR Models; Presented at: Society of Toxicology (SOT) 50th Annual Meeting; 2011 March 6-10; Washington, DC.

Papers

Ahlberg, E., Amberg, A., Beilke, L.D., Bower, D., Cross, K.P., Custer, L., Ford, K.A., Van Gompel, J., Harvey, J., Honma, M., Jolly, R., Joossens, E., Kemper, R.A., Kenyon, M., Kruhlak, N., Kuhnke, L., Leavitt, P., Naven, R., Neilan, C., Quigley, D.P., Shuey, D., Spirkl, H.P., Stavitskaya, L., Teasdale, A., White, A., Wichard, J., Zwickl, C., Myatt, G.J. Extending (Q)SARs to incorporate proprietary knowledge for regulatory purposes: A case study using aromatic amine mutagenicity Regulatory Toxicology and Pharmacology, 2016, Jun;77:1-12.

Amberg, A., Beilke, L.D., Bercu, J., Bower, D., Brigo, A., Cross, K.P., Custer, L., Dobo, K., Dowdy, E., Ford, K.A., Glowienke, S., Van Gompel, J., Harvey, J., Hasselgren, C., Honma, M., Jolly, R., Kemper, R.A., Kenyon, M., Kruhlak, N., Leavitt, P., Miller, S., Muster, W., Nicolette, J., Plaper, A., Powley, M., Quigley, D.P., Reddy, M.V., Spirkl, H.P., Stavitskaya, L., Teasdale, A., Weiner, S., White, A., Welch, D.S., Wichard, J., Myatt, G.J. Principles and procedures for implementation of ICH M7 recommended (Q)SAR analyses Regulatory Toxicology and Pharmacology, 2016, Jun;77:13-24.

Grinberg, M., Stöbe, R.M., Edlund, K., Rempel, E., Godoy, P., Reif, R., Widera, A., Madjar, K., Schmidt-Heck, W., Marchan, R., Sachinidis, A., Spitkovsky, D., Hescheler, J., Carmo, H., Arbo, M.D., van de Water, B., Wink, S., Vinken, M., Rogiers, V., Escher, S., Hardy, B., Mitic, D., Myatt, G.J., Waldmann, T., Mardinoglu, A., Damm, G., Seehofer, D., Nüssle, A., Weiss, T.S., Oberemm, A., Lampen, .A., Schaap, M.M., Luijten, M., van Steeg, H., Thasler, W.E., Kleinjans, J.C., Stierum, R.H., Leist, M., Rahnenführe, J., Hengstler, J.G. Toxicogenomics directory of chemically exposed human hepatocytes. Archives of Toxicology, 2014, Dec;88(12):2261-87.

Jennings, P., Schwarz, M., Landesmann, B., Maggioni, S., Goumenou, M., Bower, D.E., Leonard, M.O., Wiseman, J.S. SEURAT-1 liver gold reference compounds: a mechanism-based review. Archives of Toxicology, 2014, Dec;88(12):2099-133.

Kohonen, P., Ceder, R., Smit, I., Hongisto, V., Myatt, G.J., Hardy, B., Spjuth, O., Grafström, R. Cancer biology, toxicology and alternative methods development go hand-in-hand. Basic & Clinical Pharmacology & Toxicology, 2014 Jul;115(1):50-8.

Kohonen, P., Benfenati, E., Bower, D.E., Ceder, R., Crump, M., Cross, K.P., Grafström, R.C., Healy, L., Helma, C., Jeliazkova, N., Jeliazkov, V., Maggioni, S., Miller, S., Myatt, G.J., Rautenberg, M., Stacey, G., Willighagen, E., Wiseman, J., Hardy, B. The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing, Molecular Informatics, 2013, 32, 47-63.

Valerio, L. G., Balakrishnan, S., Fiszman, M. L., Kozeli, D., Li, M., Moghaddam, S., Sadrieh, N. Development of cardiac safety translational tools for QT prolongation and torsade de pointes, Expert Opinion on Drug Metabolism & Toxicology, July 2013, 9(7):801-815.

Valerio, L. G., Cross, K. P. Characterization and validation of an in silico toxicology model to predict the mutagenic potential of drug impurities,Toxicology and Applied Pharmacology, May 2012, 209-221.

Wang, Y., Dou, J., Cross, K. P., Valerio, L. G. Computational analysis for hepatic safety signals of constituents present in botanical extracts widely used by women in the United States for treatment of menopausal symptoms, Regulatory Toxicology and Pharmacology, 2011, 59(1):111-124.

Arvidson, K. B. FDA toxicity databases and real-time data entry,Toxicology and Applied Pharmacology, 2008, Jul 2.

Fostel, J. M. Towards standards for data exchange and integration and their impact on a public database such as CEBS (Chemical Effects in Biological Systems),Toxicology and Applied Pharmacology, 2008, Jul 2.

Blower, P. E.; Cross, K. P. Decision Tree Methods in Pharmaceutical Research, Curr Top Med Chem. , 2006, 6(1):31-9.

Blower, P. E.; Cross, K. P.; Eichler, G. S.; Myatt, G. J.; Weinstein, J. N.; and Yang, C. Comparison of Methods for Sequential Screening of Large Compound Sets, Comb Chem High Throughput Screen., 2006, 9(2):115-22.

Yang, C.; Benz, R. D.; Cheeseman, M. A. Landscape of current toxicity databases and database standards, Curr Opin Drug Discov Devel, 2006, 9(1):124-33.

Huang, R.; Wallqvist, A.; Covell, D. G. Assessment of in Vitro and in Vivo Activities in the National Cancer Institute's Anticancer Screen with Respect to Chemical Structure, Target Specificity, and Mechanism of Action. J. Med. Chem., 2006, 49(6); 1964-1979.

Huang, Y.; Blower, P. E.; Yang, C.; Barbacioru, C.; Dai, Z.; Zhang, Y.; Xiao, J. J.; Chan, K. K.; and Sade, W. Correlating gene expression with chemical scaffolds of cytotoxic agents: ellipticines as substrates and inhibitors of MDR1 (ABCB1), Pharmacogen. J., 2005, 5(2):112-25.

Yang, C.; Cross, K.; Myatt, G.; Blower, P.; Rathman, J. Building Predictive Models For PTP1B Inhibitors Based On Discriminating Structural Features By Reassembling Medicinal Chemistry Building Blocks, J. Med. Chem., 2004, 47, 5984-5994.

Myatt, G.J.; Zhengming, C.; Yang, C.; Cross, K.; Blower, P. Data Mining and Visualization in Drug Discovery, AAPS Newsletter, September 2004, 16-19.

Blower, P.; Cross, K.; Fligner, M.; Myatt, G.; Verducci, J.; and Yang, C. Systematic analysis of large screening sets, Curr. Drug Disc. Technol., 2004, 37-47.

Cross, K.P.; Myatt, G.; Yang, C.; Fligner, M.F.;Verducci, J.S.; Blower, Jr., P.E. Finding Discriminating Structural Features by Reassembling Common Building Blocks, J. Med. Chem., 2003, 46, 4770-4775.

Blower, P. E. Jr.; Yang, C; Fligner, M. A.; Verducci, J. S.; Yu, L.; Richman, S.; Weinstein, J. N. Pharmacogenomic Analysis: Correlating Molecular Substructure Classes with Microarray Gene Expression Data, Pharmacogen. J., 2002, 2, 259-271.

Fligner, M. A.; Verducci, J. S.; Blower, P. E. Jr. A Modification of the Jaccard/Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings, Technometrics, 2002, 44, 110-19.

P. Blower, M. Fligner, J. Verducci, and J. Bjoraker; On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds, J. Chem. Inf. Comput. Sci., 2002, 42, 393-404.

Yang, C.; Bakshi, B.R.; Rathman, J.F.; and Blower Jr., P. E. Multiscale and Bayesian approaches to data analysis in genomics highthroughput screening, Curr. Opin. Drug Disc. Devel., 2002, 5

Johnson, D. E.; Blower, P. E., Jr.; Myatt, G. J.; Wolfgang, G. H. I. Chem-tox informatics: data mining using a medicinal chemistry building block approach, Curr. Opin. Drug Discovery Dev., 2001, 4, 92-101.

Richon, A.; LeadScope: data visualization for large volumes of chemical and biological screening data, J Mol Graph Model., 2000, 18(1):76-9.

Roberts, G.; Myatt, G. J.; Johnson, W. P.; Cross, K. P.; Blower, P. E. Jr. LeadScope: Software for Exploring Large Sets of Screening Data, J. Chem. Inf. Comput. Sci., 2000, 40, 1302-1314.

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