المؤلفون: Marc Bianciotto, Lionel Colliandre, Kun Mi, Isabelle Schreiber, Cécile Delorme, Stéphanie Vougier, Hervé Minoux

المصدر: Artificial Intelligence in the Life Sciences, Vol 3, Iss , Pp 100063- (2023)

مصطلحات موضوعية: Dose-response curve, Artificial intelligence, Annotation system, High throughput screening, Science (General), Q1-390

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667318523000077; https://doaj.org/toc/2667-3185

URL الوصول: https://doaj.org/article/4b1eeeb21d1d47e49e0b39e46a0c147d

المؤلفون: Marc Bianciotto (2281735), Paraskevi Gkeka (650340), Daria B. Kokh (1486933), Rebecca C. Wade (170810), Hervé Minoux (1692799)

مصطلحات موضوعية: Biophysics, Medicine, Molecular Biology, Pharmacology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, subsequent clinical efficacy, seven chemical series, scaled molecular dynamics, contact map fingerprints, consuming experimental counterparts, binding kinetic properties, simulated unbinding trajectories, relative residence times, computer simulations provide, residence times, useful alternative, slowest unbinders, second one, properties based, mechanistic insights, hsp90 belonging, first technique, bound state, 27 ligands

Relation: https://figshare.com/articles/journal_contribution/Contact_Map_Fingerprints_of_Protein_Ligand_Unbinding_Trajectories_Reveal_Mechanisms_Determining_Residence_Times_Computed_from_Scaled_Molecular_Dynamics/16587257

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00453.s001

المؤلفون: Saleh Riahi, Jae Hyeon Lee, Taylor Sorenson, Shuai Wei, Sven Jager, Reza Olfati-Saber, Anna Park, Maria Wendt, Hervé Minoux, Yu Qiu

المصدر: Bioinformatics. 39

مصطلحات موضوعية: Statistics and Probability, Computational Mathematics, Computational Theory and Mathematics, Molecular Biology, Biochemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::8266a14bad32235db2d1773c998ce79f
https://doi.org/10.1093/bioinformatics/btad196

المؤلفون: Christophe Molina, Lilia Ait-Ouarab, Hervé Minoux

المصدر: Journal of chemical information and modeling. 62(8)

مصطلحات موضوعية: Consensus, General Chemical Engineering, General Chemistry, Library and Information Sciences, Algorithms, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb15d00f612dbf9b2d01e9537d8572b7
https://pubmed.ncbi.nlm.nih.gov/35357194

المؤلفون: Daria B. Kokh, Paraskevi Gkeka, Marc Bianciotto, Hervé Minoux, Rebecca C. Wade

مصطلحات موضوعية: 0303 health sciences, 010304 chemical physics, Series (mathematics), Computer science, Contact map, Molecular Dynamics Simulation, Ligands, 01 natural sciences, 3. Good health, Computer Science Applications, Set (abstract data type), Kinetics, 03 medical and health sciences, Molecular dynamics, 0103 physical sciences, Bound state, Residence, HSP90 Heat-Shock Proteins, Physical and Theoretical Chemistry, Biological system, Residence time (statistics), Protein Binding, 030304 developmental biology, Protein ligand

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::672d2dfcd046ecc7113ee69712011cb5
https://doi.org/10.26434/chemrxiv.14547567

المؤلفون: Marc Bianciotto, Juan Cortés, Amélie Barozet, Marc Vaisset, Hervé Minoux, Thierry Siméon

مصطلحات موضوعية: Computer science, business.industry, Scoring methods, Sampling (statistics), Pattern recognition, Artificial intelligence, business

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fab5a8cadb5c3a886553736bec3dc4e8
https://doi.org/10.1002/prot.26008/v2/response1

المؤلفون: Bianciotto, Marc, Gkeka, Paraskevi, Kokh, Daria B., Wade, Rebecca, Hervé, Minoux

الاتاحة: http://dx.doi.org/10.33774/chemrxiv-2021-k5n6s-v2
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/612741fab817b45a000afef6/original/contact-map-fingerprints-of-protein-ligand-unbinding-trajectories-reveal-mechanisms-determining-residence-times-computed-from-scaled-molecular-dynamics.pdf

المؤلفون: Laurent Schio, Hervé Minoux

المصدر: Proteinkinase Inhibitors ISBN: 9783030681791

مصطلحات موضوعية: Lead finding, Clinical trial, Kinase, business.industry, medicine.medical_treatment, Medicine, Context (language use), business, Bioinformatics, Targeted therapy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::dbab100de802797a4246f17b8f2168a9
https://doi.org/10.1007/7355_2020_99

المؤلفون: Zineb Belkacemi, Christine Peter, Hervé Minoux, Gabriel Stoltz, Ana J. Silveira, Paraskevi Gkeka, Rafal P. Wiewiora, Alexandre Tkatchenko, Amir Barati Farimani, Tony Lelièvre, John D. Chodera, Fabio Pietrucci, Zofia Trstanova, Michele Ceriotti, Jean-Bernard Maillet, Andrew L. Ferguson, Aaron R. Dinner

المساهمون: Sanofi-Aventis R&D, SANOFI Recherche, Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS), École des Ponts ParisTech (ENPC), MATHematics for MatERIALS (MATHERIALS), École des Ponts ParisTech (ENPC)-École des Ponts ParisTech (ENPC)-Inria de Paris, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria), Carnegie Mellon University [Pittsburgh] (CMU), Ecole Polytechnique Fédérale de Lausanne (EPFL), Memorial Sloane Kettering Cancer Center [New York], University of Chicago, DAM Île-de-France (DAM/DIF), Direction des Applications Militaires (DAM), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), University of Konstanz, Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), University of Luxembourg [Luxembourg], School of Mathematics - University of Edinburgh, University of Edinburgh, Inria de Paris, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS), École des Ponts ParisTech (ENPC)-École des Ponts ParisTech (ENPC)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00355⟩
J Chem Theory Comput
Journal of Chemical Theory and Computation, American Chemical Society, 2020, ⟨10.1021/acs.jctc.0c00355⟩

مصطلحات موضوعية: Enhanced sampling, Computer science, Computation, coherent structures, Complex system, FOS: Physical sciences, relaxation modes, Molecular Dynamics Simulation, Machine learning, computer.software_genre, der-waals interactions, Collective Variables, Molecular Dynamics, 01 natural sciences, Article, Set (abstract data type), Molecular dynamics, 0103 physical sciences, Collective variables, nonlinear dimensionality reduction, variational approach, Physical and Theoretical Chemistry, [PHYS.COND.CM-SM]Physics [physics]/Condensed Matter [cond-mat]/Statistical Mechanics [cond-mat.stat-mech], Chemical Physics, 010304 chemical physics, business.industry, markov-models, Sampling (statistics), Proteins, Force fields, Biomolecules (q-bio.BM), Computational Physics (physics.comp-ph), free-energy landscapes, Computer Science Applications, Reaction Coordinates, Quantitative Biology - Biomolecules, independent component analysis, kinetics, FOS: Biological sciences, Artificial intelligence, Granularity, simulations, Coarse-graining, business, computer, Physics - Computational Physics, Energy (signal processing)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38a6573ffae65a8f0ef5142e25a0cb2e

المؤلفون: David Brown, Hervé Minoux, Bernard Maigret

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://www.lctn.u-nancy.fr/Chercheurs/David.Brown/DD.ps.

وصف الملف: application/postscript

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.39.9843; http://www.lctn.u-nancy.fr/Chercheurs/David.Brown/DD.ps

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.39.9843
http://www.lctn.u-nancy.fr/Chercheurs/David.Brown/DD.ps

المؤلفون: Magali Mathieu, Benoît Robert, Jean-Christophe Carry, Andreas Karlsson, Thomas Bertrand, Laurent Schio, Woody Sherman, Daniel D. Robinson, Hervé Minoux, Marc-Antoine Perrin, Frank Halley

المصدر: Journal of Chemical Information and Modeling. 56:886-894

مصطلحات موضوعية: 0301 basic medicine, Protein Conformation, Stereochemistry, General Chemical Engineering, Molecular Dynamics Simulation, Library and Information Sciences, Ligands, 010402 general chemistry, 01 natural sciences, Substrate Specificity, Phosphatidylinositol 3-Kinases, 03 medical and health sciences, Molecular dynamics, Transferase, Binding site, Beta (finance), Drug discovery, Chemistry, Water, General Chemistry, Ligand (biochemistry), 0104 chemical sciences, Computer Science Applications, Solvent, Protein Subunits, 030104 developmental biology, Solvents, Thermodynamics, Selectivity

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7062d3dd30a4dff5b85c631a6da61290
https://doi.org/10.1021/acs.jcim.5b00641

المؤلفون: Thierry Siméon, Marc Bianciotto, Juan Cortés, Amélie Barozet, Hervé Minoux

المساهمون: Équipe Robotique et InteractionS (LAAS-RIS), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Sanofi-Aventis R&D, SANOFI Recherche, Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées

المصدر: Immunology Letters
Immunology Letters, 2018, 200, pp.5-15. ⟨10.1016/j.imlet.2018.06.002⟩
Immunology Letters, Elsevier, 2018, 200, pp.5-15. ⟨10.1016/j.imlet.2018.06.002⟩

مصطلحات موضوعية: 0301 basic medicine, Models, Molecular, Protein Conformation, Immunology, Immunoglobulin Variable Region, Complementarity determining region, Antigen-Antibody Complex, Dihedral angle, 03 medical and health sciences, Immunoglobulin Fab Fragments, Fab Fragments, Antibody conformational changes, Immunology and Allergy, Antigens, Elbow angle, Complementarity determining regions, 030102 biochemistry & molecular biology, Antibody-antigen binding, [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Structural Biology [q-bio.BM], Chemistry, Antigen binding, Computational docking, Molecular Docking Simulation, 030104 developmental biology, Docking (molecular), [SDV.IMM]Life Sciences [q-bio]/Immunology, Pose prediction, [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM], Algorithm, Algorithms, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d532a3aea78ab589740f3a6840077fcd
https://hal.laas.fr/hal-01823695

المؤلفون: Kirsten Bjergarde, Cécile Delorme, Pierre-Yves Abecassis, Alain Krick, Jean-Paul Nicolas, Gilles Doerflinger, Sébastien Perron, Michel Murer, Houlfa Guizani, Bruno Filoche-Romme, Sylvette Lachaud, Ronan Le Moigne, Céline Prévost, Cécile Combeau, Jacques Mauger, Jean-Christophe Carry, Stéphanie Pouzieux, Laure Delarbre, Laurent Schio, Francois Clerc, Marie-Line Monteiro, Hervé Minoux, Sylvie Monget, Thomas Bertrand, Véronique Crocq-Stuerga, Ma Nina, Francis Gasse, Odile Angouillant-Boniface, Rémi Lebel, Sébastien Maignan, Sylvie Gontier, Anil Nair, Eric Parmantier

المصدر: Journal of medicinal chemistry. 58(1)

مصطلحات موضوعية: Models, Molecular, Aurora inhibitor, Antineoplastic Agents, Mice, SCID, Quinolones, Serine, Small Molecule Libraries, Aurora Kinases, Neoplasms, Drug Discovery, Sf9 Cells, Animals, Aurora Kinase B, Humans, Aurora Kinase C, Mitosis, Protein Kinase Inhibitors, Aurora Kinase A, Molecular Structure, Kinase, Chemistry, HCT116 Cells, Small molecule, Xenograft Model Antitumor Assays, Cell biology, Protein Structure, Tertiary, Models, Chemical, Molecular Medicine, Benzimidazoles, Female, Protein Binding

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3efa98d742ac08ebfaa138362d1053b5
https://pubmed.ncbi.nlm.nih.gov/25369539

المؤلفون: Bernard Maigret, David Brown, Hervé Minoux, Christophe Chipot

المصدر: Journal of Computer-Aided Molecular Design. 14:317-327

مصطلحات موضوعية: animal structures, integumentary system, biology, Peptidomimetic, Chemistry, Fibrinogen receptor, Integrin, Biological activity, Computer Science Applications, Biochemistry, embryonic structures, Drug Discovery, Disintegrin, biology.protein, Homology modeling, Physical and Theoretical Chemistry, Binding domain, Sequence (medicine)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e0003211afeaa17d2476042ef5dbfc5a
https://doi.org/10.1023/a:1008182011731

المؤلفون: Hervé Minoux, Christophe Chipot

المصدر: Journal of the American Chemical Society. 121:10366-10372

مصطلحات موضوعية: Colloid and Surface Chemistry, Molecular recognition, Chemistry, Simple (abstract algebra), Computational chemistry, Stereochemistry, Cation π, Key (cryptography), General Chemistry, Biochemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::0efb0f772a26be5ad03739333016a020
https://doi.org/10.1021/ja990914p

المؤلفون: Yves Chapleur, Bernard Maigret, Hervé Minoux, Françoise Chrétien, Nicolas Moitessier

المصدر: Letters in Peptide Science. 5:75-78

مصطلحات موضوعية: Molecular model, Biochemistry, Chemistry, Peptidomimetic, Fibrinogen receptor, Pharmacology toxicology, Carbohydrate, Receptor, Selectivity, Combinatorial chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::318f498343722944fa8e49f237d4b6c4
https://doi.org/10.1007/bf02443442

المؤلفون: Hervé Minoux, Yves Chapleur, Nicolas Moitessier, Bernard Maigret

المصدر: Journal of Computer-Aided Molecular Design. 12:533-542

مصطلحات موضوعية: Fibrinogen-gamma chain, Oligopeptide, biology, Fibrinogen receptor, Chemistry, Integrin, Computer Science Applications, Platelet Glycoprotein GPIIb-IIIa Complex, Biochemistry, Recognition sequence, Drug Discovery, biology.protein, Platelet aggregation inhibitor, Physical and Theoretical Chemistry, Peptide sequence

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::dab1ce98778c3c31c854a1eca2aef578
https://doi.org/10.1023/a:1008024924329

المؤلفون: Hervé Minoux, Nicolas Moitessier, Yves Chapleur, Bernard Maigret

المصدر: Letters in Peptide Science. 4:463-466

مصطلحات موضوعية: Drug Discovery, Molecular Medicine, Bioengineering, Biochemistry, Analytical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::562ec00c9e253fcae187dfb5d373da65
https://doi.org/10.1007/bf02442917

المؤلفون: Hervé Minoux, Yves Chapleur, Bernard Maigret, Nicolas Moitessier

المصدر: Letters in Peptide Science. 4:463-466

مصطلحات موضوعية: Biochemistry, Molecular model, Chemistry, Fibrinogen receptor, Pharmacology toxicology, Molecular medicine

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::b3d6a6af7af88839051e7f05d98b352f
https://doi.org/10.1023/a:1008850604804

المؤلفون: Nicolas Baurin, Vincent Mikol, Erdogan Tastan, Michael Oberlin, Romano T. Kroemer, Hervé Minoux

المصدر: Journal of chemical information and modeling. 52(8)

مصطلحات موضوعية: Models, Molecular, Chemistry, Protein Conformation, General Chemical Engineering, Point mutation, In silico, Computational Biology, Proteins, General Chemistry, Protein engineering, Library and Information Sciences, Alanine scanning, Protein Engineering, Computer Science Applications, Affinity maturation, User-Computer Interface, Protein structure, Biochemistry, In vivo, Dead-end elimination, Point Mutation, Thermodynamics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae76c94177b65cded6fbba3fa4a9593e
https://pubmed.ncbi.nlm.nih.gov/22788756