Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling? von Martin, Todd M, Harten, Paul, Young, Douglas M, Muratov, Eugene N, Golbraikh, Alexander, Zhu, Hao, Tropsha, Alexander

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Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure von Zhu, Hao, Martin, Todd M, Ye, Lin, Sedykh, Alexander, Young, Douglas M, Tropsha, Alexander

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Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models von Martin, Todd M, Grulke, Christopher M, Young, Douglas M, Russom, Christine L, Wang, Nina Y, Jackson, Crystal R, Barron, Mace G

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An automated framework for compiling and integrating chemical hazard data von Vegosen, Leora, Martin, Todd M.

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Prediction of the Acute Toxicity (96-h LC50) of Organic Compounds to the Fathead Minnow (Pimephales promelas) Using a Group Contribution Method von Martin, Todd M, Young, Douglas M

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Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set von Lowe, Charles N., Charest, Nathaniel, Ramsland, Christian, Chang, Daniel T., Martin, Todd M., Williams, Antony J.

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Detection and toxicity modeling of anthraquinone dyes and chlorinated side products from a colored smoke pyrotechnic reaction von Dilger, Jonathan M., Martin, Todd M., Wilkins, Benjamin P., Bohrer, Brian C., Thoreson, Kelly M., Fedick, Patrick W.

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A framework for an alternatives assessment dashboard for evaluating chemical alternatives applied to flame retardants for electronic applications von Martin, Todd M.

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A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors von Carriger, John F., Martin, Todd M., Barron, Mace G.

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Linking Molecular Structure via Functional Group to Chemical Literature for Establishing a Reaction Lineage for Application to Alternatives Assessment von Barrett, William M, Takkellapati, Sudhakar, Tadele, Kidus, Martin, Todd M, Gonzalez, Michael A

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An evaluation of existing QSAR models and structural alerts and development of new ensemble models for genotoxicity using a newly compiled experimental dataset von Pradeep, Prachi, Judson, Richard, DeMarini, David M., Keshava, Nagalakshmi, Martin, Todd M., Dean, Jeffry, Gibbons, Catherine F., Simha, Anita, Warren, Sarah H., Gwinn, Maureen R., Patlewicz, Grace

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Integrating publicly available information to screen potential candidates for chemical prioritization under the Toxic Substances Control Act: A proof of concept case study using ge... von Patlewicz, Grace, Dean, Jeffry L., Gibbons, Catherine F., Judson, Richard S., Keshava, Nagalakshmi, Vegosen, Leora, Martin, Todd M., Pradeep, Prachi, Simha, Anita, Warren, Sarah H., Gwinn, Maureen R., DeMarini, David M.

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A Hierarchical Clustering Methodology for the Estimation of Toxicity von Martin, Todd M., Harten, Paul, Venkatapathy, Raghuraman, Das, Shashikala, Young, Douglas M.

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Correlation of the glass transition temperature of plasticized PVC using a lattice fluid model von Martin, Todd M., Young, Douglas M.

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Evolutionary genomics Codon volatility does not detect selection von Chen, Ying, Emerson, J. J, Martin, Todd M

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Preparation of budesonide and budesonide-PLA microparticles using supercritical fluid precipitation technology von Martin, Todd M, Bandi, Nagesh, Shulz, Ryan, Roberts, Christopher B, Kompella, Uday B

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set von Sushko, Iurii, Novotarskyi, Sergii, Körner, Robert, Pandey, Anil Kumar, Cherkasov, Artem, Li, Jiazhong, Gramatica, Paola, Hansen, Katja, Schroeter, Timon, Müller, Klaus-Robert, Xi, Lili, Liu, Huanxiang, Yao, Xiaojun, Öberg, Tomas, Hormozdiari, Farhad, Dao, Phuong, Sahinalp, Cenk, Todeschini, Roberto, Polishchuk, Pavel, Artemenko, Anatoliy, Kuz’min, Victor, Martin, Todd M, Young, Douglas M, Fourches, Denis, Muratov, Eugene, Tropsha, Alexander, Baskin, Igor, Horvath, Dragos, Marcou, Gilles, Muller, Christophe, Varnek, Alexander, Prokopenko, Volodymyr V, Tetko, Igor V

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Demixing Pressure Measurements of Aerosol-OT in Ethane + Alcohol Solvent Mixtures von Martin, Todd M, Solvason, Charlie C, Roberts, Christopher B

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Measurements and Modeling of Cloud Point Behavior for Poly(propylene glycol) in Ethane and in Ethane + Cosolvent Mixtures at High Pressure von Martin, Todd M, Gupta, Ram B, Roberts, Christopher B

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QSAR Modeling of Rat Acute Toxicity by Oral Exposure von Zhu, Hao, Martin, Todd M., Ye, Lin, Sedykh, Alexander, Young, Douglas M., Tropsha, Alexander

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