المؤلفون: Stroganov, Oleg V.^{Aff1, Aff2, Aff3}, Novikov, Fedor N.^{Aff1, Aff2, Aff3}, Medvedev, Michael G.^{Aff1, Aff4, Aff5, Aff6}, Dmitrienko, Artem O.^{Aff1, Aff4}, Gerasimov, Igor^{Aff1, Aff4, Aff7}, Svitanko, Igor V.^{Aff1, Aff5}, Chilov, Ghermes G.^{Aff1, Aff2}

المصدر: Journal of Computer-Aided Molecular Design: Incorporating Perspectives in Drug Discovery and Design. 34(2):121-130

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المؤلفون: Novikov, Fedor N., Stroylov, Viktor S., Zeifman, Alexey A., Stroganov, Oleg V., Kulkov, Val, Chilov, Ghermes G.

المصدر: Journal of Computer-Aided Molecular Design: Incorporating Perspectives in Drug Discovery and Design. June 2012 26(6):725-735

المؤلفون: Ramin Miri, Bahram Hemmateenejad, Zahra Haghighijoo, Najmeh Edraki, Saeed Emami

المصدر: Journal of Molecular Graphics and Modelling. 76:128-135

مصطلحات موضوعية: 0301 basic medicine, Computer science, Protein Data Bank (RCSB PDB), Computational biology, Ligands, Chemometrics, Structure-Activity Relationship, 03 medical and health sciences, 0302 clinical medicine, mental disorders, Materials Chemistry, Aspartic Acid Endopeptidases, Cluster Analysis, Protease Inhibitors, Physical and Theoretical Chemistry, Spectroscopy, Lead Finder, Crystallography, Molecular Structure, Linear discriminant analysis, Computer Graphics and Computer-Aided Design, Combinatorial chemistry, Molecular Docking Simulation, 030104 developmental biology, Protein–ligand docking, Searching the conformational space for docking, Docking (molecular), Principal component analysis, Amyloid Precursor Protein Secretases, 030217 neurology & neurosurgery

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd6927000ce32a94b0fe58c2373d80cb
https://doi.org/10.1016/j.jmgm.2017.06.023

المؤلفون: Veronica Salmaso, Stefano Moro, Alberto Cuzzolin, Mattia Sturlese

المصدر: Journal of Computer-Aided Molecular Design. 32:251-264

مصطلحات موضوعية: DockBench, 0301 basic medicine, Protein Conformation, Computer science, Receptors, Cytoplasmic and Nuclear, Ligands, Machine learning, computer.software_genre, 01 natural sciences, Self-docking, Small Molecule Libraries, Docking benchmark, 03 medical and health sciences, Software, D3R Grand Challenge 2, Drug Discovery, Humans, Physical and Theoretical Chemistry, Databases, Protein, Simulation, Lead Finder, Binding Sites, Cross-docking, Molecular docking, Drug Discovery3003 Pharmaceutical Science, business.industry, 0104 chemical sciences, Computer Science Applications, Molecular Docking Simulation, Benchmarking, 010404 medicinal & biomolecular chemistry, 030104 developmental biology, Protein–ligand docking, Docking (molecular), Drug Design, Computer-Aided Design, Thermodynamics, Pose prediction, Artificial intelligence, business, computer, Target binding, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9441dff1d2f79a68506d6832151b3402
https://doi.org/10.1007/s10822-017-0051-4

المؤلفون: Mohammad Imran Siddiqi, Sharat Chandra, Akhilesh K. Tamrakar, Jyotsana Pandey

المصدر: Chemical Biology & Drug Design. 90:1173-1183

مصطلحات موضوعية: 0301 basic medicine, Support Vector Machine, Computer science, Dipeptidyl Peptidase 4, In silico, Computational biology, Bioinformatics, Biochemistry, User-Computer Interface, 03 medical and health sciences, Drug Discovery, Web application, Dipeptidyl peptidase-4, Pharmacology, Lead finding, Lead Finder, Dipeptidyl-Peptidase IV Inhibitors, Internet, Virtual screening, Binding Sites, business.industry, Organic Chemistry, Hydrogen Bonding, Matthews correlation coefficient, Protein Structure, Tertiary, Molecular Docking Simulation, 030104 developmental biology, Test set, Thermodynamics, Molecular Medicine, business, Hydrophobic and Hydrophilic Interactions, Databases, Chemical

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a48a951d3744a1bcc08800a94afc89f1
https://doi.org/10.1111/cbdd.13037

المؤلفون: Giulio Vistoli, Bernard Testa, Angelica Mazzolari, Alessandro Pedretti

المصدر: Journal of Chemical Information and Modeling. 57:1691-1702

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, Computer science, General Chemical Engineering, Binding pocket, Library and Information Sciences, Ligands, 01 natural sciences, 03 medical and health sciences, Humans, Lead Finder, Ligand, business.industry, Hydrolysis, General Chemistry, 0104 chemical sciences, Computer Science Applications, Molecular Docking Simulation, 010404 medicinal & biomolecular chemistry, 030104 developmental biology, Protein–ligand docking, Docking (molecular), Searching the conformational space for docking, Butyrylcholinesterase, Artificial intelligence, Biological system, business, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3eda463625f625681352262a12f92241
https://doi.org/10.1021/acs.jcim.7b00121

المؤلفون: Chengfei Yan, Xianjin Xu, Xiaoqin Zou

المصدر: Journal of Computer-Aided Molecular Design. 31:689-699

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, Computational biology, Protein Serine-Threonine Kinases, Ligands, Machine learning, computer.software_genre, Article, 03 medical and health sciences, Drug Discovery, Humans, HSP90 Heat-Shock Proteins, Physical and Theoretical Chemistry, Databases, Protein, Lead Finder, Binding Sites, Chemistry, Drug discovery, business.industry, Intracellular Signaling Peptides and Proteins, computer.file_format, Ligand (biochemistry), Protein Data Bank, Computer Science Applications, Molecular Docking Simulation, 030104 developmental biology, Protein–ligand docking, Searching the conformational space for docking, Docking (molecular), Drug Design, Artificial intelligence, business, Statistical potential, computer, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad7235f458dd044a3b2fc633239334c1
https://doi.org/10.1007/s10822-017-0038-1

المؤلفون: Minkyung Baek, Chaok Seok, Hwan Won Chung, Woong-Hee Shin

المصدر: Journal of Computer-Aided Molecular Design. 31:653-666

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, Computer science, Design elements and principles, Ligands, Machine learning, computer.software_genre, 01 natural sciences, 03 medical and health sciences, 0103 physical sciences, Drug Discovery, Physical and Theoretical Chemistry, Databases, Protein, Binding affinities, Lead Finder, Binding Sites, 010304 chemical physics, business.industry, Proteins, Computer Science Applications, Molecular Docking Simulation, 030104 developmental biology, Protein–ligand docking, Research Design, Docking (molecular), Artificial intelligence, Decoy, business, computer, Software, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e50e5e404d90acb08af8228e85802f1
https://doi.org/10.1007/s10822-017-0030-9

المؤلفون: Sheng-You Huang, Xinxiang Wang, Yumeng Yan, Zeyu Wen

المصدر: Proteins: Structure, Function, and Bioinformatics. 85:497-512

مصطلحات موضوعية: 0301 basic medicine, Lead Finder, 030102 biochemistry & molecular biology, Computer science, Free protein, Computational biology, Biochemistry, Protein–protein interaction, 03 medical and health sciences, 030104 developmental biology, Protein–ligand docking, Structural Biology, Docking (molecular), Macromolecular docking, Homology modeling, Template based, Molecular Biology, Simulation

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::afd2a063cd4eb5985264ca3f70e56bf1
https://doi.org/10.1002/prot.25234