Universal fragment descriptors for predicting properties of inorganic crystals
Isayev, Olexandr, Oses, Corey, Toher, Cormac, Gossett, Eric, Curtarolo, Stefano, Tropsha, Alexander
Published in Nature communications (05.06.2017)
Published in Nature communications (05.06.2017)
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Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
Isayev, Olexandr, Fourches, Denis, Muratov, Eugene N, Oses, Corey, Rasch, Kevin, Tropsha, Alexander, Curtarolo, Stefano
Published in Chemistry of materials (10.02.2015)
Published in Chemistry of materials (10.02.2015)
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QSAR without borders
Muratov, Eugene N, Bajorath, Jürgen, Sheridan, Robert P, Tetko, Igor V, Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I, Baskin, Igor I, Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexandr, Curtalolo, Stefano, Fourches, Denis, Cohen, Yoram, Aspuru-Guzik, Alan, Winkler, David A, Agrafiotis, Dimitris, Cherkasov, Artem, Tropsha, Alexander
Published in Chemical Society reviews (07.06.2020)
Published in Chemical Society reviews (07.06.2020)
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Quantitative Nanostructure−Activity Relationship Modeling
Fourches, Denis, Pu, Dongqiuye, Tassa, Carlos, Weissleder, Ralph, Shaw, Stanley Y, Mumper, Russell J, Tropsha, Alexander
Published in ACS nano (26.10.2010)
Published in ACS nano (26.10.2010)
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AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
Gossett, Eric, Toher, Cormac, Oses, Corey, Isayev, Olexandr, Legrain, Fleur, Rose, Frisco, Zurek, Eva, Carrete, Jesús, Mingo, Natalio, Tropsha, Alexander, Curtarolo, Stefano
Published in Computational materials science (01.09.2018)
Published in Computational materials science (01.09.2018)
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Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?
Martin, Todd M, Harten, Paul, Young, Douglas M, Muratov, Eugene N, Golbraikh, Alexander, Zhu, Hao, Tropsha, Alexander
Published in Journal of chemical information and modeling (22.10.2012)
Published in Journal of chemical information and modeling (22.10.2012)
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Pred-Skin: A Web Portal for Accurate Prediction of Human Skin Sensitizers
Borba, Joyce V. B, Braga, Rodolpho C, Alves, Vinicius M, Muratov, Eugene N, Kleinstreuer, Nicole, Tropsha, Alexander, Andrade, Carolina Horta
Published in Chemical research in toxicology (15.02.2021)
Published in Chemical research in toxicology (15.02.2021)
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Recent progress on cheminformatics approaches to epigenetic drug discovery
Sessions, Zoe, Sánchez-Cruz, Norberto, Prieto-Martínez, Fernando D., Alves, Vinicius M., Santos, Hudson P., Muratov, Eugene, Tropsha, Alexander, Medina-Franco, José L.
Published in Drug discovery today (01.12.2020)
Published in Drug discovery today (01.12.2020)
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Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure
Zhu, Hao, Martin, Todd M, Ye, Lin, Sedykh, Alexander, Young, Douglas M, Tropsha, Alexander
Published in Chemical research in toxicology (21.12.2009)
Published in Chemical research in toxicology (21.12.2009)
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An updated review on drug-induced cholestasis: Mechanisms and investigation of physicochemical properties and pharmacokinetic parameters
Yang, Kyunghee, Köck, Kathleen, Sedykh, Alexander, Tropsha, Alexander, Brouwer, Kim L.R.
Published in Journal of pharmaceutical sciences (01.09.2013)
Published in Journal of pharmaceutical sciences (01.09.2013)
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A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models
Zhang, Shuxing, Golbraikh, Alexander, Oloff, Scott, Kohn, Harold, Tropsha, Alexander
Published in Journal of chemical information and modeling (01.09.2006)
Published in Journal of chemical information and modeling (01.09.2006)
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Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches
Low, Yen, Uehara, Takeki, Minowa, Yohsuke, Yamada, Hiroshi, Ohno, Yasuo, Urushidani, Tetsuro, Sedykh, Alexander, Muratov, Eugene, Kuz’min, Viktor, Fourches, Denis, Zhu, Hao, Rusyn, Ivan, Tropsha, Alexander
Published in Chemical research in toxicology (15.08.2011)
Published in Chemical research in toxicology (15.08.2011)
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Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity
Braga, Rodolpho C., Alves, Vinicius M., Silva, Meryck F. B., Muratov, Eugene, Fourches, Denis, Lião, Luciano M., Tropsha, Alexander, Andrade, Carolina H.
Published in Molecular informatics (01.10.2015)
Published in Molecular informatics (01.10.2015)
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QSAR Modeling of the Blood–Brain Barrier Permeability for Diverse Organic Compounds
Zhang, Liying, Zhu, Hao, Oprea, Tudor I., Golbraikh, Alexander, Tropsha, Alexander
Published in Pharmaceutical research (01.08.2008)
Published in Pharmaceutical research (01.08.2008)
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Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
Tetko, Igor V, Sushko, Iurii, Pandey, Anil Kumar, Zhu, Hao, Tropsha, Alexander, Papa, Ester, Öberg, Tomas, Todeschini, Roberto, Fourches, Denis, Varnek, Alexandre
Published in Journal of Chemical Information and Modeling (22.09.2008)
Published in Journal of Chemical Information and Modeling (22.09.2008)
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