Search Results - "Martin, Todd M."

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

“…Prior to using a quantitative structure activity relationship (QSAR) model for external predictions, its predictive power should be established and validated…”
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Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure by Zhu, Hao, Martin, Todd M, Ye, Lin, Sedykh, Alexander, Young, Douglas M, Tropsha, Alexander

“…Few quantitative structure−activity relationship (QSAR) studies have successfully modeled large, diverse rodent toxicity end points. In this study, a…”
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Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models by Martin, Todd M, Grulke, Christopher M, Young, Douglas M, Russom, Christine L, Wang, Nina Y, Jackson, Crystal R, Barron, Mace G

“…The ability to determine the mode of action (MOA) for a diverse group of chemicals is a critical part of ecological risk assessment and chemical regulation…”
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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 by Martin, Todd M, Young, Douglas M

“…A group contribution method has been developed to correlate the acute toxicity (96-h LC50) to the fathead minnow (Pimephales promelas) for 397 organic…”
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An automated framework for compiling and integrating chemical hazard data by Vegosen, Leora, Martin, Todd M.

“…Comparative chemical hazard assessment, which compares hazards for several endpoints across several chemicals, can be used for a variety of purposes including…”
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Transparency in Modeling through Careful Application of OECD’s QSAR/QSPR Principles via a Curated Water Solubility Data Set by Lowe, Charles N., Charest, Nathaniel, Ramsland, Christian, Chang, Daniel T., Martin, Todd M., Williams, Antony J.

“…The need for careful assembly, training, and validation of quantitative structure–activity/property models (QSAR/QSPR) is more significant than ever as data…”
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Detection and toxicity modeling of anthraquinone dyes and chlorinated side products from a colored smoke pyrotechnic reaction by Dilger, Jonathan M., Martin, Todd M., Wilkins, Benjamin P., Bohrer, Brian C., Thoreson, Kelly M., Fedick, Patrick W.

“…“Green” pyrotechnics seek to remove known environmental pollutants and health hazards from their formulations. This chemical engineering approach often focuses…”
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A framework for an alternatives assessment dashboard for evaluating chemical alternatives applied to flame retardants for electronic applications by Martin, Todd M.

“…The goal of alternatives assessment (AA) is to facilitate a comparison of alternatives to a chemical of concern, resulting in the identification of safer…”
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A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors by Carriger, John F., Martin, Todd M., Barron, Mace G.

“…•A Bayesian network was developed to classify chemical mode of action (MoA).•The network was based on the aquatic toxicity MoA for over 1000 chemicals.•A…”
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Linking Molecular Structure via Functional Group to Chemical Literature for Establishing a Reaction Lineage for Application to Alternatives Assessment by Barrett, William M, Takkellapati, Sudhakar, Tadele, Kidus, Martin, Todd M, Gonzalez, Michael A

“…The evaluation of potential alternatives for chemicals of concern (CoC) requires an understanding of their potential human health and environmental impacts…”
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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 by 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

“…•Genotoxicity data were compiled for over 9299 unique substances.•A categorization scheme was developed to prioritize chemicals on the basis of their genotoxic…”
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A Hierarchical Clustering Methodology for the Estimation of Toxicity by Martin, Todd M., Harten, Paul, Venkatapathy, Raghuraman, Das, Shashikala, Young, Douglas M.

“…ABSTRACT A quantitative structure-activity relationship (QSAR) methodology based on hierarchical clustering was developed to predict toxicological endpoints…”
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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 genotoxicity and carcinogenicity by 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.

“…•TSCA requires the U.S. EPA to perform risk-based evaluations of existing chemicals.•Developed tiered approach to screen for genotoxicity and…”
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Preparation of budesonide and budesonide-PLA microparticles using supercritical fluid precipitation technology by Martin, Todd M, Bandi, Nagesh, Shulz, Ryan, Roberts, Christopher B, Kompella, Uday B

“…The objective of this study was to prepare and characterize microparticles of budesonide alone and budesonide and polylactic acid (PLA) using supercritical…”
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Evolutionary genomics Codon volatility does not detect selection by Chen, Ying, Emerson, J. J, Martin, Todd M

“…Arising from: J. B. Plotkin, J. Dushoff & H. B. Fraser Nature 428, 942-945 (2004); see also communication from Hahn et al.; Nielsen et al.; Plotkin et al…”
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Correlation of the glass transition temperature of plasticized PVC using a lattice fluid model by Martin, Todd M., Young, Douglas M.

“…A model has been developed to estimate the glass transition temperature of polymer+plasticizer mixtures (up to 30wt% plasticizer). The model is based on the…”
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Demixing Pressure Measurements of Aerosol-OT in Ethane + Alcohol Solvent Mixtures by Martin, Todd M, Solvason, Charlie C, Roberts, Christopher B

“…The demixing pressures (dew point pressures) for sodium bis(2-ethylhexyl)sulfosuccinate (AOT) in supercritical ethane + alcohol cosolvent mixtures were…”
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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 by Martin, Todd M, Gupta, Ram B, Roberts, Christopher B

“…The phase behavior of poly(propylene glycol) (PPG) in ethane and ethane + cosolvent mixtures was studied using a high-pressure, variable-volume view cell. The…”
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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set by 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

“…The estimation of accuracy and applicability of QSAR and QSPR models for biological and physicochemical properties represents a critical problem. The developed…”
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Prediction of pesticide acute toxicity using two-dimensional chemical descriptors and target species classification by Martin, T. M., Lilavois, C. R., Barron, M. G.

“…Previous modelling of the median lethal dose (oral rat LD 50 ) has indicated that local class-based models yield better correlations than global models. We…”
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