المؤلفون: Dawid Warszycki, Ruben Abagyan, Grzegorz Satała, Zdzisław Chilmonczyk, Kurt Kristiansen, Stefan Mordalski, Krzysztof Rataj, Andrzej J. Bojarski, Ingebrigt Sylte, Manuel Rueda

المصدر: Journal of Chemical Information and Modeling. 57:311-321

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, Stereochemistry, General Chemical Engineering, Drug Evaluation, Preclinical, Computational biology, Library and Information Sciences, Biology, Crystallography, X-Ray, Ligands, Article, 03 medical and health sciences, Serotonin 1A Receptor, Humans, General Chemistry, Computer Science Applications, Molecular Docking Simulation, HEK293 Cells, 030104 developmental biology, Template, Structural Homology, Protein, Docking (molecular), Receptor, Serotonin, 5-HT1A, 5-HT1A receptor, Monte Carlo Method, Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb54efd1629151ace84c6ce1977c30c0Test
https://doi.org/10.1021/acs.jcim.6b00263Test

المؤلفون: Maxim Totrov, Ruben Abagyan, Manuel Rueda

المصدر: Journal of Chemical Information and Modeling. 52:2705-2714

مصطلحات موضوعية: Protein Conformation, General Chemical Engineering, Monte Carlo method, Library and Information Sciences, Crystallography, X-Ray, Ligands, Molecular Docking Simulation, Article, Small Molecule Libraries, Protein structure, Computational chemistry, Combinatorial search, Virtual screening, Binding Sites, Chemistry, Estrogen Receptor alpha, General Chemistry, Ligand (biochemistry), Computer Science Applications, Docking (molecular), Searching the conformational space for docking, Drug Design, Thermodynamics, Monte Carlo Method, Algorithm, Algorithms, Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ad926c56b66cd07a1990484a6d84ce4Test
https://doi.org/10.1021/ci3001088Test

المؤلفون: Manuel Rueda, Ruben Abagyan

مصطلحات موضوعية: 0303 health sciences, Computer science, business.industry, Biological activity, Machine learning, computer.software_genre, 01 natural sciences, Small molecule, 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, 03 medical and health sciences, Docking (molecular), DOCK, Artificial intelligence, business, computer, 030304 developmental biology

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::870a5873037e1b6aa52934c01d430541Test
https://doi.org/10.1101/039446Test

المؤلفون: Giovanni Bottegoni, Ruben Abagyan, Manuel Rueda

المصدر: Journal of Chemical Information and Modeling. 49:716-725

مصطلحات موضوعية: Binding Sites, Protein Conformation, Chemistry, General Chemical Engineering, Proteins, General Chemistry, Library and Information Sciences, Article, Computer Science Applications, Crystallography, Protein structure, Normal mode, Searching the conformational space for docking, Docking (molecular), Calibration, Side chain, Cross-docking, Binding site, Biological system, Conformational isomerism

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a6b731727bb5f4bc01d546a04f9fcc1Test
https://doi.org/10.1021/ci8003732Test

المؤلفون: Manuel Rueda, Ruben Abagyan

المصدر: Protein-Ligand Interactions, First Edition

مصطلحات موضوعية: Protein–ligand docking, Searching the conformational space for docking, Chemistry, Stereochemistry, Docking (molecular), Binding pocket, Bioinformatics

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::f11175b87503aed215337c51e9601492Test
https://doi.org/10.1002/9783527645947.ch14Test

المؤلفون: Victor Solovyev, Umesh Ghoshdastider, Patrick Sexton, Andrei Lomize, Nathan Hall, Vladimir Yarov-Yarovoy, Stefano Costanzi, William Church, Nikolay Dokholyan, Robert Mach, David Chalmers, Srinivas Ramachandran, Vsevolod Katritch, Joseph Rebehmed, Chris De Graaf, David Reichert, Henri Xhaard, Slawomir Filipek, John Simms, Supriyo Bhattacharya, Jens Carlsson, Bartosz Trzaskowski, I.J.P. De Esch, Lei Shi, Dorota Latek, Woody Sherman, Liliana Halip, Manuel Rueda, Irina Kufareva, Elizabeth Yuriev, Jana Selent, Denise Wootten

المساهمون: Medicinal chemistry, AIMMS

المصدر: Structure with Folding & Design, 19, 1108-26
Kufareva, I, Rueda, M, Katritch, V, Roumen, L, de Esch, I J P, Leurs, R, de Graaf, C, Stevens, R C & Abagyan, R 2011, ' Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment ', Structure, vol. 19, pp. 1108-1126 . https://doi.org/10.1016/j.str.2011.05.012Test
Structure, 19, 1108-1126. Cell Press
Structure with Folding & Design, 19, 8, pp. 1108-26

مصطلحات موضوعية: Chemical and physical biology [NCMLS 7], Models, Molecular, Quantitative structure–activity relationship, Receptors, CXCR4, Genetics and epigenetic pathways of disease [NCMLS 6], Molecular model, Molecular Sequence Data, Computational biology, Biology, Crystallography, X-Ray, 01 natural sciences, Article, Receptors, G-Protein-Coupled, 03 medical and health sciences, Chemokine receptor, Structural Biology, DOCK, Salicylamides, Humans, Computer Simulation, Homology modeling, Amino Acid Sequence, Molecular Biology, 030304 developmental biology, G protein-coupled receptor, 0303 health sciences, Binding Sites, 010405 organic chemistry, Receptors, Dopamine D3, Thiourea, Small molecule, Peptide Fragments, 0104 chemical sciences, Biochemistry, Docking (molecular), Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5007a5be69b7ad8522411e93b367055fTest
https://europepmc.org/articles/PMC3154726Test/

المؤلفون: Vsevolod Katritch, Manuel Rueda, Ruben Abagyan

المصدر: Methods in Molecular Biology ISBN: 9781617795879

مصطلحات موضوعية: Virtual screening, Fitness function, Protein structure, Docking (molecular), Computer science, Ligand, Binding pocket, Protein model, Conformational sampling, Algorithm, Conformational isomerism

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::019637ffb7aff01456d96901e823e33dTest
https://doi.org/10.1007/978-1-61779-588-6_8Test

المؤلفون: Ruben Abagyan, Manuel Rueda, Giovanni Bottegoni

مصطلحات موضوعية: Virtual screening, Stereochemistry, Chemistry, Protein Conformation, General Chemical Engineering, High selectivity, Drug Evaluation, Preclinical, Proteins, General Chemistry, Library and Information Sciences, Ligands, Small molecule, Article, Computer Science Applications, Benchmarking, User-Computer Interface, Protein structure, Protein–ligand docking, Computational chemistry, Docking (molecular), Searching the conformational space for docking, Area Under Curve, Databases, Protein, Conformational isomerism

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c33bab538d31a088fb4c7312e63c98cTest
https://hdl.handle.net/11576/2688462Test

المؤلفون: Manuel Rueda, Chiara Pallara, Ruben Abagyan, Juan Fernández-Recio

المساهمون: Barcelona Supercomputing Center

المصدر: Recercat. Dipósit de la Recerca de Catalunya
instname
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)

مصطلحات موضوعية: 0301 basic medicine, Fast Fourier Transform (FFT) algorithms, Protein Conformation, Cèl·lules, Computational biology, Molecular Dynamics Simulation, Molecular dynamics, Protein–protein interaction, Cellular processes, Enginyeria de proteïnes, 03 medical and health sciences, Protein structure, Computational chemistry, Humans, Macromolecular docking, Dinàmica molecular, Physical and Theoretical Chemistry, Conformational ensembles, Chemistry, Protein dynamics, Enginyeria biomèdica [Àrees temàtiques de la UPC], Proteins, MODELLER, Computer Science Applications, Cellular series, Generation of Protein Conformational Ensembles, 030104 developmental biology, Searching the conformational space for docking, Docking (molecular), Protein engineering, Protein Binding

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83dd7ef58182f4a3b530b8beacdabe42Test
http://hdl.handle.net/2117/89374Test