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1
المؤلفون: Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, Daniel J. Cole
المصدر: Journal of Chemical Information and Modeling. 62:5622-5633
مصطلحات موضوعية: Entropy, General Chemical Engineering, Proteins, General Chemistry, Library and Information Sciences, Ligands, Software, Protein Binding, Computer Science Applications
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2
المؤلفون: Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole
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3
المؤلفون: Jenke Scheen, Mark Mackey, Julien Michel
المصدر: Scheen, J, Mackey, M & Michel, J 2022, ' Data-driven Generation of Perturbation Networks for Relative Binding Free Energy Calculations ', Digital Discovery . https://doi.org/10.1039/D2DD00083K
وصف الملف: application/pdf
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المؤلفون: Jenke Scheen, Julien Michel, Antonia S. J. S. Mey, Mark Mackey, Wilson Wu, Paolo Tosco
المصدر: Scheen, J, Wu, W, Mey, A S J S, Tosco, P, Mackey, M & Michel, J 2020, ' Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies ', Journal of Chemical Information and Modeling . https://doi.org/10.1021/acs.jcim.0c00600
مصطلحات موضوعية: Training set, 010304 chemical physics, Computer science, business.industry, General Chemical Engineering, Computation, Entropy, General Chemistry, Library and Information Sciences, Machine learning, computer.software_genre, 01 natural sciences, Force field (chemistry), 0104 chemical sciences, Computer Science Applications, Machine Learning, 010404 medicinal & biomolecular chemistry, 0103 physical sciences, Thermodynamics, Free energies, Computer Simulation, Artificial intelligence, business, computer, Retrospective Studies
وصف الملف: application/pdf
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6
المؤلفون: Wilson Wu, Julien Michel, Paolo Tosco, Jenke Scheen, Mark Mackey, Antonia S. J. S. Mey
مصطلحات موضوعية: Range (mathematics), Training set, Computer science, business.industry, Free energies, Artificial intelligence, Machine learning, computer.software_genre, business, Small molecule, computer, Energy (signal processing)
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7
المؤلفون: Maximilian Kuhn, Julien Michel, Paolo Tosco, Antonia S. J. S. Mey, Stuart Firth-Clark, Mark Mackey
المصدر: Kuhn, M, Firth-clark, S, Tosco, P, Mey, A S J S, Mackey, M D & Michel, J 2020, ' Assessment of Binding Affinity via Alchemical Free Energy Calculations ', Journal of Chemical Information and Modeling . https://doi.org/10.1021/acs.jcim.0c00165
مصطلحات موضوعية: Work (thermodynamics), 010304 chemical physics, Correlation coefficient, business.industry, General Chemical Engineering, Reproducibility of Results, General Chemistry, Library and Information Sciences, Ligands, 01 natural sciences, Automation, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Software, Drug Design, 0103 physical sciences, Thermodynamics, business, Algorithm, Energy (signal processing), Binding affinities, Mathematics, Protein Binding
وصف الملف: application/pdf
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المؤلفون: Jianrong John Li, Andrew D. Boyd, Jacob Krive, Lisa Gehm, Erik Kulstad, Mahatkumar Patel, Mark Mackey, Yves A. Lussier
المصدر: The American Journal of Emergency Medicine. 33(5):713-718
مصطلحات موضوعية: Ninth, media_common.quotation_subject, MEDLINE, Mechanical engineering, Physician reimbursement, Centers for Medicare and Medicaid Services, U.S, Article, Reimbursement Mechanisms, International Classification of Diseases, medicine, Humans, media_common, business.industry, Transition (fiction), Clinical Coding, General Medicine, Ambiguity, Emergency department, medicine.disease, United States, 3. Good health, Workflow, Emergency Medicine, Medical emergency, business, Emergency Service, Hospital, Medicaid
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10
المؤلفون: Diego Marquez, John T. Williams, Heather M. Prendergast, Ernest Waintraub, Lisa Gehm, Marcia Edison, Armando Marquez, Brad Bunney, Carissa Tyo, Mark Mackey, Angela Bailey
المصدر: International journal of clinical medicine
مصطلحات موضوعية: Pediatrics, medicine.medical_specialty, Population, Vital signs, 030204 cardiovascular system & hematology, Overweight, Article, 03 medical and health sciences, 0302 clinical medicine, Elderly, medicine, 030212 general & internal medicine, Obesity, education, 2. Zero hunger, education.field_of_study, business.industry, Retrospective cohort study, Emergency department, Emergency Department, 3. Good health, Cohort, medicine.symptom, Underweight, business, Body mass index
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11
المؤلفون: Uli Fechner, Chris de Graaf, Andrew E. Torda, Stefan Güssregen, Andreas Evers, Hans Matter, Gerhard Hessler, Nicola J. Richmond, Peter Schmidtke, Marwin H. S. Segler, Mark P. Waller, Stefanie Pleik, Joan-Emma Shea, Zachary Levine, Ryan Mullen, Karina van den Broek, Matthias Epple, Hubert Kuhn, Andreas Truszkowski, Achim Zielesny, Johannes Fraaije, Ruben Serral Gracia, Stefan M. Kast, Krishna C. Bulusu, Andreas Bender, Abraham Yosipof, Oren Nahum, Hanoch Senderowitz, Timo Krotzky, Robert Schulz, Gerhard Wolber, Stefan Bietz, Matthias Rarey, Markus O. Zimmermann, Andreas Lange, Manuel Ruff, Johannes Heidrich, Ionut Onlia, Thomas E. Exner, Frank M. Boeckler, Marcel Bermudez, Dzmitry S. Firaha, Oldamur Hollóczki, Barbara Kirchner, Christofer S. Tautermann, Andrea Volkamer, Sameh Eid, Samo Turk, Friedrich Rippmann, Simone Fulle, Noureldin Saleh, Giorgio Saladino, Francesco L. Gervasio, Elke Haensele, Lee Banting, David C. Whitley, Jana Sopkova-de Oliveira Santos, Ronan Bureau, Timothy Clark, Achim Sandmann, Harald Lanig, Patrick Kibies, Jochen Heil, Franziska Hoffgaard, Roland Frach, Julian Engel, Steven Smith, Debjit Basu, Daniel Rauh, Oliver Kohlbacher, Jonathan W. Essex, Michael S. Bodnarchuk, Gregory A. Ross, Arndt R. Finkelmann, Andreas H. Göller, Gisbert Schneider, Tamara Husch, Christoph Schütter, Andrea Balducci, Martin Korth, Fidele Ntie-Kang, Stefan Günther, Wolfgang Sippl, Luc Meva’a Mbaze, Conrad V. Simoben, Lydia L. Lifongo, Philip Judson, Jiří Barilla, Miloš V. Lokajíček, Hana Pisaková, Pavel Simr, Natalia Kireeva, Alexandre Petrov, Denis Ostroumov, Vitaly P. Solovev, Vladislav S. Pervov, Nils-Ole Friedrich, Kai Sommer, Johannes Kirchmair, Eugen Proschak, Julia Weber, Daniel Moser, Lena Kalinowski, Janosch Achenbach, Mark Mackey, Tim Cheeseright, Gerrit Renner, Torsten C. Schmidt, Jürgen Schram, Marion Egelkraut-Holtus, Albert van Oeyen, Tuomo Kalliokoski, Denis Fourches, Akachukwu Ibezim, Chika J. Mbah, Umale M. Adikwu, Ngozi J. Nwodo, Alexander Steudle, Brian B. Masek, Stephan Nagy, David Baker, Fred Soltanshahi, Roman Dorfman, Karen Dubrucq, Hitesh Patel, Oliver Koch, Florian Mrugalla, Qurrat U. Ain, Julian E. Fuchs, Robert M. Owen, Kiyoyuki Omoto, Rubben Torella, David C. Pryde, Robert Glen, Petr Hošek, Vojtěch Spiwok, Lewis H. Mervin, Ian Barrett, Mike Firth, David C. Murray, Lisa McWilliams, Qing Cao, Ola Engkvist, Dawid Warszycki, Marek Śmieja, Andrzej J. Bojarski, Natalia Aniceto, Alex Freitas, Taravat Ghafourian, Guido Herrmann, Valentina Eigner-Pitto, Alexandra Naß, Rafał Kurczab, Marcel B. Günther, Susanne Hennig, Felix M. Büttner, Christoph Schall, Adrian Sievers-Engler, Francesco Ansideri, Pierre Koch, Thilo Stehle, Stefan Laufer, Frank M. Böckler, Barbara Zdrazil, Floriane Montanari, Gerhard F. Ecker, Christoph Grebner, Anders Hogner, Johan Ulander, Karl Edman, Victor Guallar, Christian Tyrchan, Wolfgang Klute, Fredrik Bergström, Christian Kramer, Quoc Dat Nguyen, Steven Strohfeldt, Saraphina Böttcher, Tim Pongratz, Dominik Horinek, Bernd Rupp, Raed Al-Yamori, Michael Lisurek, Ronald Kühne, Filipe Furtado, Ludger Wessjohann, Miriam Mathea, Knut Baumann, Siti Zuraidah Mohamad-Zobir, Xianjun Fu, Tai-Ping Fan, Maximilian A. Kuhn, Christoph A. Sotriffer, Azedine Zoufir, Xitong Li, Lewis Mervin, Ellen Berg, Mark Polokoff, Wolf D. Ihlenfeldt, Jette Pretzel, Zayan Alhalabi, Robert Fraczkiewicz, Marvin Waldman, Robert D. Clark, Neem Shaikh, Prabha Garg, Alexander Kos, Hans-Jürgen Himmler, Christophe Jardin, Heinrich Sticht, Thomas B. Steinbrecher, Markus Dahlgren, Daniel Cappel, Teng Lin, Lingle Wang, Goran Krilov, Robert Abel, Richard Friesner, Woody Sherman, Ina A. Pöhner, Joanna Panecka, Rebecca C. Wade, Karen T. Schomburg, Matthias Hilbig, Christian Jäger, Vivien Wieczorek, Lance M. Westerhoff, Oleg Y. Borbulevych, Hans-Ulrich Demuth, Mirko Buchholz, Denis Schmidt, Thomas Rickmeyer, Peter Kolb, Sumit Mittal, Elsa Sánchez-García, Mauro S. Nogueira, Tiago B. Oliveira, Fernando B. da Costa, Thomas J. Schmidt
المصدر: Journal of Cheminformatics
مصطلحات موضوعية: 0303 health sciences, Philosophy, Library and Information Sciences, 16. Peace & justice, Bioinformatics, 01 natural sciences, Computer Graphics and Computer-Aided Design, Meeting Abstracts, language.human_language, 0104 chemical sciences, Computer Science Applications, German, 010404 medicinal & biomolecular chemistry, 03 medical and health sciences, language, Physical and Theoretical Chemistry, Humanities, 030304 developmental biology
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المؤلفون: Mark Mackey, James L. Melville
المصدر: Journal of Chemical Information and Modeling. 49:1154-1162
مصطلحات موضوعية: Virtual screening, Chemotype, business.industry, General Chemical Engineering, Drug Evaluation, Preclinical, General Chemistry, Library and Information Sciences, Biology, Bioinformatics, Machine learning, computer.software_genre, Computer Science Applications, Qualitative analysis, ROC Curve, Drug Discovery, Metric (mathematics), Artificial intelligence, business, computer
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المؤلفون: Sally Rose, Andy Vinter, Mark Mackey, Tim Cheeseright
المصدر: Expert Opinion on Drug Discovery. 2:131-144
مصطلحات موضوعية: Rapid identification, Virtual screening, Field (physics), Target site, Ligand, Chemistry, Stereochemistry, Drug Discovery, Pharmacophore, Combinatorial chemistry
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المؤلفون: Timothy J. Cheeseright, Andy Vinter, Mark Mackey, Sally Rose
المصدر: Journal of Chemical Information and Modeling. 46:665-676
مصطلحات موضوعية: Steric effects, Field (physics), Anti-HIV Agents, Stereochemistry, General Chemical Engineering, In silico, Molecular Conformation, Library and Information Sciences, Models, Biological, Structure-Activity Relationship, Molecular Structure, biology, Chemistry, Thrombin, Active site, Biological activity, General Chemistry, Computer Science Applications, Maxima and minima, Models, Chemical, Target site, Drug Design, biology.protein, Pairwise comparison, Biological system, Algorithms
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15
المؤلفون: Simon Krige, Simon McIntosh-Smith, Mark Mackey, Richard B. Sessions
المصدر: IWOCL
مصطلحات موضوعية: Virtual screening, Speedup, Performance ratio, Computer science, Parallel computing, Supercomputer, Porting
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16
المؤلفون: Timothy J. Cheeseright, Mark Mackey, Robert A. Scoffin
المصدر: Current computer-aided drug design. 7(3)
مصطلحات موضوعية: Steric effects, Quantitative structure–activity relationship, Chemistry, Drug discovery, Ligand, Receptors, Drug, Static Electricity, Molecular Conformation, Quantitative Structure-Activity Relationship, General Medicine, Ligands, Small molecule, Combinatorial chemistry, chemistry.chemical_compound, Pharmaceutical Preparations, Drug Design, Drug Discovery, Molecular Medicine, Molecule, Animals, Humans, Bioisostere, Pharmacophore, Biological system, Protein Binding
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17
المصدر: ChemInform. 40
مصطلحات موضوعية: Data set, Virtual screening, Chemistry, Docking (molecular), DOCK, General Medicine, Computational biology, Scaffold hopping
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18
المصدر: Journal of chemical information and modeling. 48(11)
مصطلحات موضوعية: Virtual screening, Binding Sites, Informatics, Databases, Factual, Computer science, General Chemical Engineering, Drug Evaluation, Preclinical, Molecular Conformation, Proteins, General Chemistry, Computational biology, Library and Information Sciences, Scaffold hopping, Ligands, Computer Science Applications, User-Computer Interface, Models, Chemical, Docking (molecular), DOCK, Thermodynamics, Simulation
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19
المؤلفون: Mark Mackey, Jeremy G. Vinter, Christopher A. Hunter, Christian Solis Calero, Jochen Farwer, Eleanor J. Gardiner, Serena Scuderi, Stuart Thompson
المصدر: Physical Chemistry Chemical Physics. 15:18262
مصطلحات موضوعية: Models, Molecular, Chemistry, Static Electricity, Solvation, Water, General Physics and Astronomy, Hydrogen Bonding, Interaction model, Flory–Huggins solution theory, Acceptor, Molecular recognition, Chemical physics, Ab initio quantum chemistry methods, Alkanes, Solvents, Thermodynamics, Molecule, Polar, Physical and Theoretical Chemistry, Atomic physics
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20
المؤلفون: Simon Krige, Mark Mackey, Simon McIntosh-Smith, Richard Sessions
المصدر: University of Bristol-PURE