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1
المؤلفون: Yan Li, Ying-Duo Gao, M. Katharine Holloway, Renxiao Wang
المصدر: Journal of Chemical Information and Modeling. 60:4359-4375
مصطلحات موضوعية: General Chemical Engineering, Monte Carlo method, Binding pocket, Library and Information Sciences, Ligands, 01 natural sciences, Molecular dynamics, 0103 physical sciences, Molecule, Databases, Protein, Cluster analysis, Mathematics, Binding Sites, 010304 chemical physics, Proteins, A protein, General Chemistry, computer.file_format, Protein Data Bank, 0104 chemical sciences, Computer Science Applications, 010404 medicinal & biomolecular chemistry, Docking (molecular), Biological system, computer, Protein Binding
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2
المؤلفون: Andrew M. Haidle, Antonella Converso, Harold B. Wood, Daniel J. Klein, John M. Sanders, Charles A. Lesburg, Ying-Duo Gao, Yi Zang, Matthew Tudor, Xin Cindy Yan
المصدر: Journal of Chemical Information and Modeling. 60:4144-4152
مصطلحات موضوعية: Virtual screening, 010304 chemical physics, Computer science, Drug discovery, General Chemical Engineering, In silico, General Chemistry, Computational biology, Library and Information Sciences, 01 natural sciences, Small molecule, High-Throughput Screening Assays, 0104 chemical sciences, Computer Science Applications, Small Molecule Libraries, 010404 medicinal & biomolecular chemistry, Drug Discovery, 0103 physical sciences, Computer Simulation, Identification (biology)
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3
المؤلفون: Jiaqiang Cai, Jiayi Xu, Ying-Duo Gao, Wang James J-S, Deodial Guiadeen, Wensheng Yu, Arto D. Krikorian, Joseph A. Kozlowski, Jie Zhang-Hoover, Hao Wu, Sobhana Babu Boga, Jeremy Presland, Chad Bennett, Xiaolei Gao, Charles G. Garlisi, Kevin M. Maloney, Shilan Liu, My Sam Mansueto, Joseph Kelly, Abdul-Basit Alhassan, Alexandra Hicks, Rajan Anand, Jian Liu, Erica Leccese, Philip E. Brandish, Ronald M. Kim, Peter Stivers, Joseph L. Duffy, Sriram Tyagarajan, Thierry O. Fischmann, Oleg Selyutin, Younong Yu, Ian Knemeyer, Zangwei Xu, Chundao Yang
المصدر: Bioorganicmedicinal chemistry letters. 30(17)
مصطلحات موضوعية: Pyrazine, Stereochemistry, Clinical Biochemistry, B-cell receptor, Pharmaceutical Science, Molecular Dynamics Simulation, Crystallography, X-Ray, 01 natural sciences, Biochemistry, chemistry.chemical_compound, Bridged Bicyclo Compounds, Structure-Activity Relationship, Dogs, immune system diseases, hemic and lymphatic diseases, Drug Discovery, medicine, Agammaglobulinaemia Tyrosine Kinase, Bruton's tyrosine kinase, Animals, Humans, Rats, Wistar, Molecular Biology, Protein Kinase Inhibitors, B cell, Binding Sites, biology, Bicyclic molecule, Dose-Response Relationship, Drug, 010405 organic chemistry, Kinase, Organic Chemistry, breakpoint cluster region, Imidazoles, Arthritis, Experimental, 0104 chemical sciences, Rats, 010404 medicinal & biomolecular chemistry, Disease Models, Animal, medicine.anatomical_structure, src-Family Kinases, chemistry, Pyrazines, biology.protein, Molecular Medicine, Tyrosine kinase, Half-Life
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4
المؤلفون: Deodial Guiadeen, Shilan Liu, Jian Liu, Charles G. Garlisi, Arto D. Krikorian, Ronald M. Kim, Ying-Duo Gao, Peter Stivers, Hugh Y. Zhu, Alan B. Cooper, Rajan Anand, Philip E. Brandish, Younong Yu, Nathan Bays, Jiaqiang Cai, Ian Knemeyer, Erica Leccese, Zangwei Xu, Kevin M. Maloney, Alexandra Hicks, Sobhana Babu Boga, Chundao Yang, Joseph A. Kozlowski, My Sam Mansueto, Hao Wu, Thierry O. Fischmann, Desai Jagdish A, Jeremy Presland, Abdul-Basit Alhassan, Xiaolei Gao, Wang James J-S
المصدر: Bioorganic & Medicinal Chemistry Letters. 27:3939-3943
مصطلحات موضوعية: Models, Molecular, 0301 basic medicine, Pyrazine, Stereochemistry, Morpholines, Clinical Biochemistry, hERG, Pharmaceutical Science, Biochemistry, Arthritis, Rheumatoid, Structure-Activity Relationship, 03 medical and health sciences, chemistry.chemical_compound, 0302 clinical medicine, Transcriptional Regulator ERG, hemic and lymphatic diseases, Morpholine, Drug Discovery, Humans, Bruton's tyrosine kinase, Imidazole, Protein Kinase Inhibitors, Molecular Biology, Dose-Response Relationship, Drug, Molecular Structure, biology, Kinase, Organic Chemistry, Imidazoles, Protein-Tyrosine Kinases, 030104 developmental biology, chemistry, 030220 oncology & carcinogenesis, Leukocytes, Mononuclear, biology.protein, Molecular Medicine, Pharmacophore, Tyrosine kinase
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5
المؤلفون: Hong D. Chu, Huaibing He, Ying-Duo Gao, Xiaohua Li, Aleksandr Petrov, Tesfaye Biftu, Joseph M. Metzger, Jeffrey T. Kuethe, Kathryn A. Lyons, Jason M. Cox, Ranabir SinhaRoy, George J. Eiermann, Ann E. Weber, Shiyao Xu, Giovanna Scapin, Joseph K. Wu
المصدر: Bioorganic & Medicinal Chemistry Letters. 26:2622-2626
مصطلحات موضوعية: Models, Molecular, 0301 basic medicine, Pyrrolidines, Dipeptidyl Peptidase 4, medicine.medical_treatment, Clinical Biochemistry, Pharmaceutical Science, Pharmacology, Crystallography, X-Ray, Omarigliptin, 01 natural sciences, Biochemistry, Pyrrolidine, Dipeptidyl peptidase, Structure-Activity Relationship, 03 medical and health sciences, chemistry.chemical_compound, Dogs, Drug Discovery, medicine, Animals, Humans, Structure–activity relationship, Molecular Biology, Dipeptidyl peptidase-4, chemistry.chemical_classification, Dipeptidyl-Peptidase IV Inhibitors, Protease, Dose-Response Relationship, Drug, Molecular Structure, Drug discovery, Organic Chemistry, Rats, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, 030104 developmental biology, chemistry, Molecular Medicine, Tricyclic
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6
المؤلفون: Zhengwei Peng, James I. Fells, Brad Sherborne, Xavier Fradera, Andreas Verras, Kira A. Armacost, Yuan Hu, Ying-Duo Gao, Hongwu Wang, Alejandro Crespo, Deping Wang, Huijun Wang
المصدر: Journal of computer-aided molecular design. 32(1)
مصطلحات موضوعية: 0301 basic medicine, Computer science, Protein Conformation, Receptors, Cytoplasmic and Nuclear, Molecular Dynamics Simulation, computer.software_genre, Crystallography, X-Ray, Ligands, 03 medical and health sciences, Drug Discovery, Entropy (information theory), Humans, Physical and Theoretical Chemistry, Databases, Protein, Public information, Binding Sites, Ligand binding domain, Computer Science Applications, Visual inspection, Molecular Docking Simulation, 030104 developmental biology, Workflow, Fully automated, Drug Design, Computer-Aided Design, Thermodynamics, Pose prediction, Data mining, computer, Protein Binding
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7
المؤلفون: Andreas Verras, Brad Sherborne, Zhengwei Peng, Hongwu Wang, Deping Wang, James I. Fells, Yuan Hu, Xavier Fradera, Kira A. Armacost, Alejandro Crespo, Huijun Wang, Ying-Duo Gao
المصدر: Journal of computer-aided molecular design. 32(1)
مصطلحات موضوعية: Computer science, Protein Conformation, Receptors, Cytoplasmic and Nuclear, 010402 general chemistry, computer.software_genre, Machine learning, Ligands, 01 natural sciences, Force field (chemistry), Workflow, 0103 physical sciences, Drug Discovery, Humans, Spiro Compounds, Physical and Theoretical Chemistry, Databases, Protein, Sulfonamides, Binding Sites, 010304 chemical physics, business.industry, Ligand binding domain, 0104 chemical sciences, Computer Science Applications, Visualization, Visual inspection, Molecular Docking Simulation, Informatics, Drug Design, Computer-Aided Design, Thermodynamics, Data mining, Artificial intelligence, Design modeling, business, computer, Protein Binding
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8
المؤلفون: Sobhana Babu Boga, Ying-Duo Gao, Jiaqiang Cai, Thierry O. Fischmann, Wensheng Yu, Chundao Yang, Oleg Selyutin, Shilan Liu, Nathan Bays, Peter Stivers, Hugh Y. Zhu, Joeseph A. Kozlowski, Philip E. Brandish, Rajan Anand, Hao Wu, Ronald M. Kim, James Wang, Alan B. Cooper, Younong Yu, Erica Leccese, Ian Knemeyer, Zangwei Xu, Deodial Guiadeen, Kevin M. Maloney, Jie Zhang-Hoover, Alexandra Hicks, Charles G. Garlisi, Jeremy Presland, My Sam Mansueto, Abdul-Basit Alhassan, Xiaolei Gao, Arto D. Krikorian, Jian Liu
المصدر: Bioorganicmedicinal chemistry letters. 27(6)
مصطلحات موضوعية: 0301 basic medicine, Stereochemistry, Carboxylic acid, Clinical Biochemistry, Carboxylic Acids, Pharmaceutical Science, Biochemistry, Peripheral blood mononuclear cell, 03 medical and health sciences, chemistry.chemical_compound, 0302 clinical medicine, hemic and lymphatic diseases, Amide, Ribose, Drug Discovery, medicine, Agammaglobulinaemia Tyrosine Kinase, Bruton's tyrosine kinase, Animals, Humans, Molecular Biology, Protein Kinase Inhibitors, chemistry.chemical_classification, biology, Organic Chemistry, Protein-Tyrosine Kinases, Adenosine, Rats, 030104 developmental biology, chemistry, 030220 oncology & carcinogenesis, biology.protein, Molecular Medicine, Lead compound, Tyrosine kinase, medicine.drug
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9
المؤلفون: Tesfaye Biftu, Xiaoxia Qian, Ping Chen, Dennis Feng, Giovanna Scapin, Ying-Duo Gao, Jason Cox, Ranabir Sinha Roy, George Eiermann, Huabing He, Kathy Lyons, Gino Salituro, Sangita Patel, Alexander Petrov, Feng Xu, Shiyao Sherrie Xu, Bei Zhang, Charles Caldwell, Joseph K. Wu, Ann E. Weber
المصدر: Bioorganic & Medicinal Chemistry Letters. 23:5361-5366
مصطلحات موضوعية: Stereochemistry, DPP-4 Inhibitors, Organic Chemistry, Clinical Biochemistry, Pharmaceutical Science, Tetrahydropyran, Biochemistry, Combinatorial chemistry, Dipeptidyl peptidase, chemistry.chemical_compound, chemistry, Pyran, Drug Discovery, Molecular Medicine, Potency, Amine gas treating, Selectivity, Molecular Biology, Dipeptidyl-Peptidase IV Inhibitors
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المؤلفون: Joseph A. Kozlowski, Hao Wu, Chundao Yang, Jie Zhang-Hoover, Thierry O. Fischmann, Jeremy Presland, Sobhana Babu Boga, Allard Kaptein, Philip E. Brandish, Ying-Duo Gao, Kevin M. Maloney, Arto D. Krikorian, Shilan Liu, My Sam Mansueto, Abdul-Basit Alhassan, Henry M. Vaccaro, Diep Vu-Pham, Erica Leccese, Ronald M. Kim, Alexandra Hicks, Alan B. Cooper, Charles G. Garlisi, Jian Liu, Nathan Bays, Hans C.A. Raaijmakers, Jos de Man, Peter Stivers, Wang James J-S, Deodial Guiadeen, Xiaolei Gao, Viktor Hornak, Younong Yu, Ian Knemeyer, Zangwei Xu
المصدر: ACS medicinal chemistry letters. 7(2)
مصطلحات موضوعية: chemistry.chemical_classification, biology, 010405 organic chemistry, Kinase, Organic Chemistry, B-cell receptor, breakpoint cluster region, Ligand (biochemistry), 01 natural sciences, Biochemistry, 0104 chemical sciences, 03 medical and health sciences, 0302 clinical medicine, medicine.anatomical_structure, Enzyme, chemistry, 030220 oncology & carcinogenesis, Drug Discovery, medicine, biology.protein, Bruton's tyrosine kinase, Tyrosine kinase, B cell
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