Ligand-based prediction of hERG-mediated cardiotoxicity based on the integration of different machine learning techniques.

Autor: Delre P; CNR-Institute of Crystallography, Bari, Italy.; Chemistry Department, University of Bari 'Aldo Moro', Bari, Italy., Lavado GJ; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Lamanna G; CNR-Institute of Crystallography, Bari, Italy.; Chemistry Department, University of Bari 'Aldo Moro', Bari, Italy., Saviano M; CNR-Institute of Crystallography, Caserta, Italy., Roncaglioni A; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Benfenati E; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Mangiatordi GF; CNR-Institute of Crystallography, Bari, Italy., Gadaleta D; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy.

Publikováno v: Frontiers in pharmacology [Front Pharmacol] 2022 Sep 05; Vol. 13, pp. 951083. Date of Electronic Publication: 2022 Sep 05 (Print Publication: 2022).

QSAR models for soil ecotoxicity: Development and validation of models to predict reproductive toxicity of organic chemicals in the collembola Folsomia candida.

Autor: Lavado GJ; Laboratory of Environmental Chemistry and Toxicology, Environmental Health Sciences Department, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, Milano, Italy., Baderna D; Laboratory of Environmental Chemistry and Toxicology, Environmental Health Sciences Department, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, Milano, Italy. Electronic address: diego.baderna@marionegri.it., Carnesecchi E; Institute for Risk Assessment Sciences (IRAS), Utrecht University, PO Box 80177, 3508 TD Utrecht, the Netherlands., Toropova AP; Laboratory of Environmental Chemistry and Toxicology, Environmental Health Sciences Department, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, Milano, Italy., Toropov AA; Laboratory of Environmental Chemistry and Toxicology, Environmental Health Sciences Department, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, Milano, Italy., Dorne JLCM; Scientific Committee and Emerging Risks Unit, European Food Safety Authority, Via Carlo Magno 1A, Parma, Italy., Benfenati E; Laboratory of Environmental Chemistry and Toxicology, Environmental Health Sciences Department, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, Milano, Italy.

Publikováno v: Journal of hazardous materials [J Hazard Mater] 2022 Feb 05; Vol. 423 (Pt B), pp. 127236. Date of Electronic Publication: 2021 Sep 17.

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite.

Autor: Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, Bhattacharya S, Bastos JV, Boyd S, Brown JB, Capuzzi SJ, Chushak Y, Ciallella H, Clark AM, Consonni V, Daga PR, Ekins S, Farag S, Fedorov M, Fourches D, Gadaleta D, Gao F, Gearhart JM, Goh G, Goodman JM, Grisoni F, Grulke CM, Hartung T, Hirn M, Karpov P, Korotcov A, Lavado GJ, Lawless M, Li X, Luechtefeld T, Lunghini F, Mangiatordi GF, Marcou G, Marsh D, Martin T, Mauri A, Muratov EN, Myatt GJ, Nguyen DT, Nicolotti O, Note R, Pande P, Parks AK, Peryea T, Polash AH, Rallo R, Roncaglioni A, Rowlands C, Ruiz P, Russo DP, Sayed A, Sayre R, Sheils T, Siegel C, Silva AC, Simeonov A, Sosnin S, Southall N, Strickland J, Tang Y, Teppen B, Tetko IV, Thomas D, Tkachenko V, Todeschini R, Toma C, Tripodi I, Trisciuzzi D, Tropsha A, Varnek A, Vukovic K, Wang Z, Wang L, Waters KM, Wedlake AJ, Wijeyesakere SJ, Wilson D, Xiao Z, Yang H, Zahoranszky-Kohalmi G, Zakharov AV, Zhang FF, Zhang Z, Zhao T, Zhu H, Zorn KM, Casey W, Kleinstreuer NC

Publikováno v: Environmental health perspectives [Environ Health Perspect] 2021 Oct; Vol. 129 (10), pp. 109001. Date of Electronic Publication: 2021 Oct 14.

Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite.

Autor: Mansouri K, Karmaus A, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, Bhattacharya S, Bastos JV, Boyd S, Brown JB, Capuzzi SJ, Chushak Y, Ciallella H, Clark AM, Consonni V, Daga PR, Ekins S, Farag S, Fedorov M, Fourches D, Gadaleta D, Gao F, Gearhart JM, Goh G, Goodman JM, Grisoni F, Grulke CM, Hartung T, Hirn M, Karpov P, Korotcov A, Lavado GJ, Lawless M, Li X, Luechtefeld T, Lunghini F, Mangiatordi GF, Marcou G, Marsh D, Martin T, Mauri A, Muratov EN, Myatt GJ, Nguyen DT, Nicolotti O, Note R, Pande P, Parks AK, Peryea T, Polash A, Rallo R, Roncaglioni A, Rowlands C, Ruiz P, Russo D, Sayed A, Sayre R, Sheils T, Siegel C, Silva AC, Simeonov A, Sosnin S, Southall N, Strickland J, Tang Y, Teppen B, Tetko IV, Thomas D, Tkachenko V, Todeschini R, Toma C, Tripodi I, Trisciuzzi D, Tropsha A, Varnek A, Vukovic K, Wang Z, Wang L, Waters KM, Wedlake AJ, Wijeyesakere SJ, Wilson D, Xiao Z, Yang H, Zahoranszky-Kohalmi G, Zakharov AV, Zhang FF, Zhang Z, Zhao T, Zhu H, Zorn KM, Casey W, Kleinstreuer NC

Publikováno v: Environmental health perspectives [Environ Health Perspect] 2021 Jul; Vol. 129 (7), pp. 79001. Date of Electronic Publication: 2021 Jul 09.

CATMoS: Collaborative Acute Toxicity Modeling Suite.

Autor: Mansouri K; Integrated Laboratory Systems, LLC, Morrisville, North Carolina, USA.; National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Research Triangle Park, North Carolina, USA., Karmaus AL; Integrated Laboratory Systems, LLC, Morrisville, North Carolina, USA., Fitzpatrick J; ScitoVation, Research Triangle Park, North Carolina, USA., Patlewicz G; Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA., Pradeep P; Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA.; Oak Ridge Institute for Science and Education (ORISE) Research Participation Program, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA., Alberga D; Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Bari, Italy., Alepee N; L'Oréal Research & Innovation, Aulnay-sous-Bois, France., Allen TEH; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK., Allen D; Integrated Laboratory Systems, LLC, Morrisville, North Carolina, USA., Alves VM; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA.; Laboratory for Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiania, Brazil., Andrade CH; Laboratory for Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiania, Brazil., Auernhammer TR; The Dow Chemical Company, Midland, Michigan, USA., Ballabio D; Milano Chemometrics & QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy., Bell S; Integrated Laboratory Systems, LLC, Morrisville, North Carolina, USA., Benfenati E; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Bhattacharya S; Institute for Quantitative Health Science and Engineering, Department of Biomedical Engineering, Michigan State University, East Lansing, Michigan, USA., Bastos JV; Laboratory for Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiania, Brazil., Boyd S; Department of Plant, Soil, and Microbial Sciences, Michigan State University, East Lansing, Michigan, USA., Brown JB; Kyoto University Graduate School of Medicine, Kyoto, Japan., Capuzzi SJ; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA., Chushak Y; Aeromedical Research Department, Force Health Protection, USAFSAM, Dayton, Ohio, USA.; Henry M Jackson Foundation for the Advancement of Military Medicine, Dayton, Ohio, USA., Ciallella H; Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, USA., Clark AM; Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA., Consonni V; Milano Chemometrics & QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy., Daga PR; Simulations Plus, Inc., Lancaster, California, USA., Ekins S; Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA., Farag S; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA., Fedorov M; Skoltech, Skolkovo Institute of Science and Technology, Moscow, Russia., Fourches D; Department of Chemistry, North Carolina State University, Raleigh, North Carolina, USA.; Bioinformatics Research Center, North Carolina State University, Raleigh, North Carolina, USA., Gadaleta D; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Gao F; Department of Plant, Soil, and Microbial Sciences, Michigan State University, East Lansing, Michigan, USA., Gearhart JM; Aeromedical Research Department, Force Health Protection, USAFSAM, Dayton, Ohio, USA.; Henry M Jackson Foundation for the Advancement of Military Medicine, Dayton, Ohio, USA., Goh G; Pacific Northwest National Laboratory, Richland, Washington, USA., Goodman JM; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK., Grisoni F; Milano Chemometrics & QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy., Grulke CM; Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA., Hartung T; Underwriters Laboratories, Northbrook, Illinois, USA., Hirn M; Department of Computational Mathematics, Science & Engineering, Department of Mathematics, Michigan State University, East Lansing, Michigan, USA., Karpov P; Institute of Structural Biology, Helmholtz Zentrum München (GmbH), Neuherberg, Germany., Korotcov A; Science Data Software, LLC, Rockville, Maryland, USA., Lavado GJ; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Lawless M; Simulations Plus, Inc., Lancaster, California, USA., Li X; Department of Chemistry, North Carolina State University, Raleigh, North Carolina, USA., Luechtefeld T; Underwriters Laboratories, Northbrook, Illinois, USA., Lunghini F; Laboratoire de Chemoinformatique, URM7140, Université de Strasbourg, Strasbourg, France., Mangiatordi GF; Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Bari, Italy., Marcou G; Laboratoire de Chemoinformatique, URM7140, Université de Strasbourg, Strasbourg, France., Marsh D; Underwriters Laboratories, Northbrook, Illinois, USA., Martin T; Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, Cincinnati, Ohio, USA., Mauri A; Alvascience Srl, Lecco, Italy., Muratov EN; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA.; Laboratory for Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiania, Brazil., Myatt GJ; Leadscope Inc., Columbus, Ohio, USA., Nguyen DT; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Nicolotti O; Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Bari, Italy., Note R; L'Oréal Research & Innovation, Aulnay-sous-Bois, France., Pande P; Pacific Northwest National Laboratory, Richland, Washington, USA., Parks AK; The Dow Chemical Company, Midland, Michigan, USA., Peryea T; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Polash AH; Kyoto University Graduate School of Medicine, Kyoto, Japan., Rallo R; Pacific Northwest National Laboratory, Richland, Washington, USA., Roncaglioni A; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Rowlands C; Underwriters Laboratories, Northbrook, Illinois, USA., Ruiz P; Office of Innovation and Analytics, Agency for Toxic Substances and Disease Registry, Centers for Disease Control and Prevention, Atlanta, Georgia, USA., Russo DP; Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, USA., Sayed A; Rosettastein Consulting UG, Freising, Germany., Sayre R; Center for Computational Toxicology and Exposure, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA.; Oak Ridge Institute for Science and Education (ORISE) Research Participation Program, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, USA., Sheils T; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Siegel C; Pacific Northwest National Laboratory, Richland, Washington, USA., Silva AC; Laboratory for Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiania, Brazil., Simeonov A; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Sosnin S; Skoltech, Skolkovo Institute of Science and Technology, Moscow, Russia., Southall N; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Strickland J; Integrated Laboratory Systems, LLC, Morrisville, North Carolina, USA., Tang Y; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, China., Teppen B; Department of Plant, Soil, and Microbial Sciences, Michigan State University, East Lansing, Michigan, USA., Tetko IV; Institute of Structural Biology, Helmholtz Zentrum München (GmbH), Neuherberg, Germany.; BIGCHEM GmbH, Unterschleissheim, Germany., Thomas D; Pacific Northwest National Laboratory, Richland, Washington, USA., Tkachenko V; Science Data Software, LLC, Rockville, Maryland, USA., Todeschini R; Milano Chemometrics & QSAR Research Group, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy., Toma C; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Tripodi I; Computer Science/Interdisciplinary Quantitative Biology, University of Colorado, Boulder, Colorado, USA., Trisciuzzi D; Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Bari, Italy., Tropsha A; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina, USA., Varnek A; Laboratoire de Chemoinformatique, URM7140, Université de Strasbourg, Strasbourg, France., Vukovic K; Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy., Wang Z; School of Environmental Sciences and Technology, Dalian University of Technology; Dalian, Liaoning, China., Wang L; School of Environmental Sciences and Technology, Dalian University of Technology; Dalian, Liaoning, China., Waters KM; Pacific Northwest National Laboratory, Richland, Washington, USA., Wedlake AJ; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, UK., Wijeyesakere SJ; The Dow Chemical Company, Midland, Michigan, USA., Wilson D; The Dow Chemical Company, Midland, Michigan, USA., Xiao Z; School of Environmental Sciences and Technology, Dalian University of Technology; Dalian, Liaoning, China., Yang H; Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai, China., Zahoranszky-Kohalmi G; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Zakharov AV; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Zhang FF; The Dow Chemical Company, Midland, Michigan, USA., Zhang Z; Dow Agrosciences, Indianapolis, Indiana, USA., Zhao T; National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, USA., Zhu H; Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, USA., Zorn KM; Collaborations Pharmaceuticals, Inc., Raleigh, North Carolina, USA., Casey W; National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Research Triangle Park, North Carolina, USA., Kleinstreuer NC; National Toxicology Program Interagency Center for the Evaluation of Alternative Toxicological Methods, Research Triangle Park, North Carolina, USA.

Publikováno v: Environmental health perspectives [Environ Health Perspect] 2021 Apr; Vol. 129 (4), pp. 47013. Date of Electronic Publication: 2021 Apr 30.