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المؤلفون: Eric S. Manas, Guanglei Cui, Alan P. Graves
المصدر: Journal of chemical information and modeling. 60(1)
مصطلحات موضوعية: Mean squared error, General Chemical Engineering, Gaussian, Interval estimation, Library and Information Sciences, Ligands, 01 natural sciences, Measure (mathematics), symbols.namesake, 0103 physical sciences, Range (statistics), Computer Simulation, Mathematics, Binding Sites, 010304 chemical physics, Null model, Prediction interval, General Chemistry, Pearson product-moment correlation coefficient, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Models, Chemical, symbols, Thermodynamics, Algorithm, Algorithms
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المؤلفون: Darren V. S. Green, Eric S. Manas
المصدر: Journal of Computer-Aided Molecular Design. 31:249-253
مصطلحات موضوعية: Models, Molecular, 0301 basic medicine, Hubris, Computer science, Design elements and principles, Nanotechnology, computer.software_genre, 01 natural sciences, Field (computer science), Structure-Activity Relationship, 03 medical and health sciences, Human disease, Drug Discovery, Computer Aided Design, Acronym, Physical and Theoretical Chemistry, Structure (mathematical logic), Molecular Structure, Management science, Computational Biology, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, 030104 developmental biology, Drug Design, Computer-aided, Computer-Aided Design, computer, Software
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المؤلفون: Yann Dudit, Zehong Wan, Don O. Somers, Yingxia Sang, Vipulkumar Kantibhai Patel, Pascal Grondin, Joseph E. Coyle, Veronique Beneton, Rachel McMenamin, Lee William Page, Philip J. Day, Alison Jo-Anne Woolford, Lionel Trottet, Valerio Berdini, Florent Potvain, Sharna J. Rich, Christopher William Murray, Pascal Huet, Lydia Y. W. Lee, Xiaomin Zhang, Eric S. Manas
المصدر: Journal of Medicinal Chemistry. 59:10738-10749
مصطلحات موضوعية: 0301 basic medicine, Virtual screening, biology, Lipoprotein-associated phospholipase A2, Active site, Pharmacology, 03 medical and health sciences, chemistry.chemical_compound, 030104 developmental biology, 0302 clinical medicine, chemistry, Fragment (logic), 030220 oncology & carcinogenesis, Drug Discovery, Lipophilicity, Lactam, biology.protein, Molecular Medicine, Bioassay, lipids (amino acids, peptides, and proteins), IC50
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المؤلفون: Kirsten V. Smith, Joseph E. Pero, Ralph A. Rivero, Donald O. Somers, Vipulkumar Kantibhai Patel, Agnes C. L. Martin, Rachel McMenamin, Sridhar Aravapalli, Finn P. Holding, Eric S. Manas, Lionel Trottet, Alison Jo-Anne Woolford, Neipp Christopher E, Lydia Y. W. Lee, Ranganadh Velagaleti, Sharna J. Rich, Ren Xie, Peng Li, Glyn Williams, Andrew M. Dodson, Brent W. Mccleland, Lee William Page, Joseph P. Marino, Pascal Grondin, Florent Potvain, Joseph E. Coyle, Christopher William Murray, Philip J. Day, Valerio Berdini
المصدر: Journal of Medicinal Chemistry. 59:5356-5367
مصطلحات موضوعية: Models, Molecular, 0301 basic medicine, Stereochemistry, Drug Evaluation, Preclinical, Crystallography, X-Ray, Structure-Activity Relationship, 03 medical and health sciences, Phospholipase A2, Drug Discovery, Hydrolase, Humans, Structure–activity relationship, Enzyme Inhibitors, Binding site, Binding Sites, Dose-Response Relationship, Drug, Molecular Structure, biology, Chemistry, Drug discovery, Lipoprotein-associated phospholipase A2, Active site, 1-Alkyl-2-acetylglycerophosphocholine Esterase, Thiazoles, 030104 developmental biology, Biochemistry, biology.protein, Pyrazoles, Molecular Medicine, lipids (amino acids, peptides, and proteins)
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المؤلفون: Richard A. Lewis, Renee L. DesJarlais, Deborah A. Loughney, Catherine E. Peishoff, Georgia B. McGaughey, Herman van Vlijmen, Alan C. Cheng, Bradley Sherborne, Clara D. Christ, Eric S. Manas, José S. Duca, Veerabahu Shanmugasundaram
المصدر: Journal of Computer-Aided Molecular Design. 30:1139-1141
مصطلحات موضوعية: 010304 chemical physics, Operations research, Computer science, Energy (esotericism), 010402 general chemistry, 01 natural sciences, Data science, 0104 chemical sciences, Computer Science Applications, Free energy perturbation, 0103 physical sciences, Drug Discovery, Synchronization (computer science), Physical and Theoretical Chemistry, Design methods, Drug industry
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6
المؤلفون: Lingle Wang, Eric S. Manas, Robert Abel, Richard A. Friesner, Ramy Farid
المصدر: Current opinion in structural biology. 52
مصطلحات موضوعية: 0301 basic medicine, Models, Molecular, Computer science, Gaussian, Drug Evaluation, Preclinical, Machine learning, computer.software_genre, Ligands, Probability of success, 03 medical and health sciences, symbols.namesake, Structural Biology, Drug Discovery, Animals, Humans, Molecular Biology, Project success, Drug discovery, business.industry, Cauchy distribution, Proteins, Models, Theoretical, 030104 developmental biology, Biological target, symbols, Artificial intelligence, business, computer, Value (mathematics), Predictive modelling
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7
المؤلفون: Vipulkumar Kantibhai Patel, Allan J. B. Watson, Thomas Aidan Clohessy, Alastair J. Roberts, Anderson Niall Andrew, Eric S. Manas
المصدر: Organic letters. 19(23)
مصطلحات موضوعية: Bicyclic molecule, 010405 organic chemistry, Chemistry, Organic Chemistry, One-pot synthesis, 010402 general chemistry, Discovery and development of mTOR inhibitors, 01 natural sciences, Biochemistry, 0104 chemical sciences, Template, Reagent, Organic chemistry, Physical and Theoretical Chemistry
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8
المؤلفون: Alison J-A, Woolford, Philip J, Day, Véronique, Bénéton, Valerio, Berdini, Joseph E, Coyle, Yann, Dudit, Pascal, Grondin, Pascal, Huet, Lydia Y W, Lee, Eric S, Manas, Rachel L, McMenamin, Christopher W, Murray, Lee W, Page, Vipulkumar K, Patel, Florent, Potvain, Sharna J, Rich, Yingxia, Sang, Don O, Somers, Lionel, Trottet, Zehong, Wan, Xiaomin, Zhang
المصدر: Journal of medicinal chemistry. 59(23)
مصطلحات موضوعية: Models, Molecular, Dose-Response Relationship, Drug, Lactams, Molecular Structure, Administration, Oral, Biological Availability, Crystallography, X-Ray, Rats, Structure-Activity Relationship, Dogs, 1-Alkyl-2-acetylglycerophosphocholine Esterase, Animals, Humans, Tissue Distribution, Enzyme Inhibitors
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9
المؤلفون: Vipulkumar Kantibhai Patel, Kenneth David Down, Eric S. Manas, Craig Jamieson, Donald O. Somers, Nicholas Measom, David Jonathan Hirst
المصدر: ACS Medicinal Chemistry Letters
مصطلحات موضوعية: Bicyclic molecule, 010405 organic chemistry, Stereochemistry, Isostere, Organic Chemistry, Crystallographic data, Butane, 010402 general chemistry, 01 natural sciences, Biochemistry, 0104 chemical sciences, RS, Pentane, Dichlorocarbene, chemistry.chemical_compound, chemistry, Drug Discovery, Moiety, QD, Bioisostere
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95c10a006081009b64f98a66059a66bc
https://strathprints.strath.ac.uk/58890/1/Measom_etal_ACSMCL2016_bicyclo_1.1.1_pentane_as_a_phenyl_replacement_within_an_LpPLA2_inhibitor.pdf -
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المؤلفون: Eric S. Manas, Jason M. Swails, Guanglei Cui
المصدر: Journal of Chemical Theory and Computation. 9:5539-5549
مصطلحات موضوعية: Chemistry, computer.software_genre, Energy measure, Computer Science Applications, Solvent, Molecular dynamics, Solvation shell, Protein structure, Molecule, Bound water, Free energies, Data mining, Physical and Theoretical Chemistry, Biological system, computer