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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya, A; Agarwal, R; Baker, M B; Baudry, J; Bhowmik, D; Boehm, S; Byler, K G; Chen, S Y; Coates, L; Cooper, C J; Demerdash, O; Daidone, I; Eblen, J D; Ellingson, S; Forli, S; Glaser, J; Gumbart, J C; Gunnels, J; Hernandez, O; Irle, S; Kneller, D W; Kovalevsky, A; Larkin, J; Lawrence, T J; LeGrand, S; Liu, S-H; Mitchell, J C; Park, G; Parks, J M; Pavlova, A; Petridis, L; Poole, D; Pouchard, L; Ramanathan, A; Rogers, D M; Santos-Martins, D; Scheinberg, A; Sedova, A; Shen, Y; Smith, J C; Smith, M D; Soto, C; Tsaris, A; Thavappiragasam, M; Tillack, A F; Vermaas, J V; Vuong, V Q; Yin, J; Yoo, S; Zahran, M.
Afiliación
  • Acharya A; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
  • Agarwal R; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Baker MB; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, Tennessee 37996, United States.
  • Baudry J; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, Tennessee 37830, United States.
  • Bhowmik D; The University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, Alabama 35899, United States.
  • Boehm S; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Byler KG; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, Tennessee 37830, United States.
  • Chen SY; The University of Alabama in Huntsville, Department of Biological Sciences. 301 Sparkman Drive, Huntsville, Alabama 35899, United States.
  • Coates L; Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States.
  • Cooper CJ; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Demerdash O; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Daidone I; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, Tennessee 37996, United States.
  • Eblen JD; Biosciences Division, Oak Ridge National Lab, Oak Ridge, Tennessee 37830, United States.
  • Ellingson S; Department of Physical and Chemical Sciences, University of L'Aquila, I-67010 L'Aquila, Italy.
  • Forli S; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Glaser J; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue, Knoxville, Tennessee 37996, United States.
  • Gumbart JC; University of Kentucky, Division of Biomedical Informatics, College of Medicine, UK Medical Center MN 150, Lexington Kentucky 40536, United States.
  • Gunnels J; Scripps Research, La Jolla, California 92037, United States.
  • Hernandez O; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Irle S; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
  • Kneller DW; HPC Engineering, Amazon Web Services, Seattle, Washington 98121, United States.
  • Kovalevsky A; Computer Science and Mathematics Division, Oak Ridge National Lab, Oak Ridge, Tennessee 37830, United States.
  • Larkin J; Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Lawrence TJ; Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • LeGrand S; Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee 37996, United States.
  • Liu SH; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Mitchell JC; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Park G; NVIDIA Corporation, Santa Clara, California 95051, United States.
  • Parks JM; Biosciences Division, Oak Ridge National Lab, Oak Ridge, Tennessee 37830, United States.
  • Pavlova A; NVIDIA Corporation, Santa Clara, California 95051, United States.
  • Petridis L; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Poole D; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue, Knoxville, Tennessee 37996, United States.
  • Pouchard L; Biosciences Division, Oak Ridge National Lab, Oak Ridge, Tennessee 37830, United States.
  • Ramanathan A; Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States.
  • Rogers DM; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Santos-Martins D; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, Tennessee 37996, United States.
  • Scheinberg A; School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.
  • Sedova A; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Shen Y; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue, Knoxville, Tennessee 37996, United States.
  • Smith JC; NVIDIA Corporation, Santa Clara, California 95051, United States.
  • Smith MD; Computational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States.
  • Soto C; Data Science and Learning Division, Argonne National Lab, Lemont, Illinois 60439, United States.
  • Tsaris A; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Thavappiragasam M; Scripps Research, La Jolla, California 92037, United States.
  • Tillack AF; Jubilee Development, Cambridge Massachusetts 02139, United States.
  • Vermaas JV; Biosciences Division, Oak Ridge National Lab, Oak Ridge, Tennessee 37830, United States.
  • Vuong VQ; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Yin J; Graduate School of Genome Science and Technology, University of Tennessee, Knoxville, Tennessee 37996, United States.
  • Yoo S; UT/ORNL Center for Molecular Biophysics, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
  • Zahran M; The University of Tennessee, Knoxville. Department of Biochemistry & Cellular and Molecular Biology, 309 Ken and Blaire Mossman Bldg. 1311 Cumberland Avenue, Knoxville, Tennessee 37996, United States.
J Chem Inf Model ; 60(12): 5832-5852, 2020 12 28.
Article en En | MEDLINE | ID: mdl-33326239
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Antivirales / Proteínas no Estructurales Virales / SARS-CoV-2 / Tratamiento Farmacológico de COVID-19 Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos
Texto completo
Añadir a Mi BVS
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XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Antivirales / Proteínas no Estructurales Virales / SARS-CoV-2 / Tratamiento Farmacológico de COVID-19 Tipo de estudio: Prognostic_studies Límite: Humans Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos