Machine learning predictions of concentration-specific aggregate hazard scores of inorganic nanomaterials in embryonic zebrafish.

Autor: Gousiadou C; School of Chemical Engineering, National Technical University of Athens, Athens, Greece., Marchese Robinson RL; School of Chemical and Process Engineering, University of Leeds, Leeds, United Kingdom., Kotzabasaki M; School of Chemical Engineering, National Technical University of Athens, Athens, Greece., Doganis P; School of Chemical Engineering, National Technical University of Athens, Athens, Greece., Wilkins TA; School of Chemical and Process Engineering, University of Leeds, Leeds, United Kingdom., Jia X; School of Chemical and Process Engineering, University of Leeds, Leeds, United Kingdom., Sarimveis H; School of Chemical Engineering, National Technical University of Athens, Athens, Greece., Harper SL; School of Chemical, Biological and Environmental Engineering, Oregon State University, Corvallis, OR, USA.; Department of Environmental and Molecular Toxicology, Oregon State University, Corvallis, OR, USA.; Safer Nanomaterials and Nanomanufacturing Initiative, Oregon Nanoscience and Microtechnologies Institute, Eugene, OR, USA.

Publikováno v: Nanotoxicology [Nanotoxicology] 2021 May; Vol. 15 (4), pp. 446-476. Date of Electronic Publication: 2021 Feb 15.

Off-the-shelf DFT-DISPersion methods: Are they now "on-trend" for organic molecular crystals?

Autor: Geatches D; Science and Technologies Facilities Council, Daresbury Laboratory, Sci-Tech Daresbury, Warrington WA4 4AD, United Kingdom., Rosbottom I; Centre for the Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom., Marchese Robinson RL; Centre for the Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom., Byrne P; Department of Physics, University of York, Heslington YO10 5DD, United Kingdom., Hasnip P; Department of Physics, University of York, Heslington YO10 5DD, United Kingdom., Probert MIJ; Department of Physics, University of York, Heslington YO10 5DD, United Kingdom., Jochym D; Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Campus, Didcot OX11 OQX, United Kingdom., Maloney A; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom., Roberts KJ; Centre for the Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2019 Jul 28; Vol. 151 (4), pp. 044106.

The influence of solid state information and descriptor selection on statistical models of temperature dependent aqueous solubility.

Autor: Marchese Robinson RL; School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK., Roberts KJ; School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK., Martin EB; School of Chemical and Process Engineering, University of Leeds, Leeds, LS2 9JT, UK. E.Martin@leeds.ac.uk.

Publikováno v: Journal of cheminformatics [J Cheminform] 2018 Aug 29; Vol. 10 (1), pp. 44. Date of Electronic Publication: 2018 Aug 29.

Integration among databases and data sets to support productive nanotechnology: Challenges and recommendations.

Autor: Karcher S; Civil and Environmental Engineering, Carnegie Mellon University, Pittsburgh, PA 15213-3890, USA.; Center for the Environmental Implications of Nano Technology (CEINT) Duke University, Box 90287, 121 Hudson Hall, Durham, NC 27708-0287, USA., Willighagen EL; Department of Bioinformatics - BiGCaT, Maastricht University, P.O. Box 616, UNS50, Box 19, NL-6200, MD, Maastricht, The Netherlands., Rumble J; R&R Data Services, 11 Montgomery Avenue, Gaithersburg, MD 20877, USA.; CODATA-VAMAS Working Group on Nanomaterials, Paris, France., Ehrhart F; Department of Bioinformatics - BiGCaT, Maastricht University, P.O. Box 616, UNS50, Box 19, NL-6200, MD, Maastricht, The Netherlands., Evelo CT; Department of Bioinformatics - BiGCaT, Maastricht University, P.O. Box 616, UNS50, Box 19, NL-6200, MD, Maastricht, The Netherlands., Fritts M; Clinical Research Directorate/Clinical Monitoring Research Program, Leidos Biomedical Research, Inc., NCI Campus at Frederick, Frederick, MD 21702, USA., Gaheen S; Clinical Research Directorate/Clinical Monitoring Research Program, Leidos Biomedical Research, Inc., NCI Campus at Frederick, Frederick, MD 21702, USA., Harper SL; Environmental and Molecular Toxicology and School of Chemical, Biological and Environmental Engineering, Oregon State University, Corvallis, OR 97331, USA., Hoover MD; National Institute for Occupational Safety and Health, 1095 Willowdale Road, Morgantown, WV 26505-2888, USA., Jeliazkova N; IdeaConsult Ltd., 4 A. Kanchev str., Sofia 1000, Bulgaria., Lewinski N; Chemical and Life Science Engineering, Virginia Commonwealth University, Richmond, VA 23284, USA., Marchese Robinson RL; School of Chemical and Process Engineering, University of Leeds, Leeds LS2 9JT, United Kingdom.; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, James Parsons Building, Byrom Street, Liverpool L3 3AF, United Kingdom., Mills KC; RTI International, 3040 Cornwallis Rd., Research Triangle Park, NC 27709, USA., Mustad AP; Nordic Quantum Computing Group AS, Oslo Science Park, P.O. Box 1892, Vika, N-0124 Oslo, Norway., Thomas DG; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA., Tsiliki G; School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechneiou Street, Zografou, 15780, Athens, Greece.; Institute for the management of Information Systems, ATHENA Research and Innovation Centre, Artemidos 6 & Epidavrou, Marousi, 15125 Athens, Greece., Ogilvie Hendren C; Center for the Environmental Implications of Nano Technology (CEINT) Duke University, Box 90287, 121 Hudson Hall, Durham, NC 27708-0287, USA.

Publikováno v: NanoImpact [NanoImpact] 2018 Jan; Vol. 9, pp. 85-101.

Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project.

Autor: Richarz AN; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK., Avramopoulos A; Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece., Benfenati E; Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy., Gajewicz A; Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland., Golbamaki Bakhtyari N; Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy., Leonis G; Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece., Marchese Robinson RL; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK., Papadopoulos MG; Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece., Cronin MT; School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Liverpool, UK., Puzyn T; Laboratory of Environmental Chemometrics, Institute for Environmental and Human Health Protection, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland.

Publikováno v: Advances in experimental medicine and biology [Adv Exp Med Biol] 2017; Vol. 947, pp. 303-324.