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المؤلفون: Marie-Edith Gourdel, Christophe Muller, Stéphane Bourg, Philippe Roche, Carine Derviaux, Olivier Sperandio, Bruno O. Villoutreix, David Lagorce, Xavier Morelli, Maria A. Miteva, Jean-Christophe Rain, Laurent Hoffer, Thomas W. Miller, Pascal Bonnet, Nicolas Bosc
المساهمون: Bioinformatique structurale - Structural Bioinformatics, Institut Pasteur [Paris]-Centre National de la Recherche Scientifique (CNRS), Molécules Thérapeutiques in silico (MTI), Université Paris Diderot - Paris 7 (UPD7)-Institut National de la Santé et de la Recherche Médicale (INSERM), Centre de Recherche en Cancérologie de Marseille (CRCM), Centre National de la Recherche Scientifique (CNRS)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut Paoli-Calmettes, Fédération nationale des Centres de lutte contre le Cancer (FNCLCC)-Fédération nationale des Centres de lutte contre le Cancer (FNCLCC)-Aix Marseille Université (AMU), Plateforme d'information et de services pour les maladies rares et les médicaments orphelins (Orphanet), Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Hôpital Broussais-Institut National de la Santé et de la Recherche Médicale (INSERM), Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut de Chimie du CNRS (INC)-Institut National de la Santé et de la Recherche Médicale (INSERM), Institut Paoli-Calmettes, Fédération nationale des Centres de lutte contre le Cancer (FNCLCC), Hybrigenics [Paris], Hybrigenics, Pharmacochimie Moléculaire et Cellulaire (PMC - UMR_S 648), Centre National de la Recherche Scientifique (CNRS)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Paris Descartes - Paris 5 (UPD5), This work was supported by research funding from the French National Research Agency (ANR-15-CE18-0023, ANR-18-CE11-0023 and ANR-20-COVI-0047), Canceropole PACA Prematuration and U01 CA218259/CA/NCI NIH HHS (USA). N.B. and L.H. were supported by fellowships from ANR-15-CE18-0023. S.B. and P.B. wish to thank the Région Centre Val de Loire for financial support., We acknowledge the Datacentre IT and Scientific Computing plateform of the CRCM., ANR-15-CE18-0023,PPI-Chem,Développement de stratégies innovantes ciblant la modulation spécifique de complexes protéine-proteine(2015), ANR-18-CE11-0023,T6MeD-OC,DE LA DYNAMIQUE ET DIVERSITÉ STRUCTURALE DES COMPLEXES MEMBRANES DU T6SS VERS LE DÉVELOPPEMENT D'INHIBITEUR DE LA VIRULENCE(2018), Bioinformatique structurale, Institut des Matériaux, de Microélectronique et des Nanosciences de Provence (IM2NP), Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), Aix Marseille Université (AMU)-Institut Paoli-Calmettes, Fédération nationale des Centres de lutte contre le Cancer (FNCLCC)-Fédération nationale des Centres de lutte contre le Cancer (FNCLCC)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Assistance publique - Hôpitaux de Paris (AP-HP) (APHP)-Hôpital Broussais-Institut National de la Santé et de la Recherche Médicale (INSERM), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de la Santé et de la Recherche Médicale (INSERM), Centre de Bioinformatique, Biostatistique et Biologie Intégrative (C3BI), Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université d'Orléans (UO)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université Paris Descartes - Paris 5 (UPD5)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Bidaut, Ghislain, Développement de stratégies innovantes ciblant la modulation spécifique de complexes protéine-proteine - - PPI-Chem2015 - ANR-15-CE18-0023 - AAPG2015 - VALID, APPEL À PROJETS GÉNÉRIQUE 2018 - DE LA DYNAMIQUE ET DIVERSITÉ STRUCTURALE DES COMPLEXES MEMBRANES DU T6SS VERS LE DÉVELOPPEMENT D'INHIBITEUR DE LA VIRULENCE - - T6MeD-OC2018 - ANR-18-CE11-0023 - AAPG2018 - VALID
المصدر: ACS Chemical Biology
ACS Chemical Biology, American Chemical Society, 2020, 15 (6), pp.1566-1574. ⟨10.1021/acschembio.0c00179⟩
ACS Chemical Biology, 2020, 15 (6), pp.1566-1574. ⟨10.1021/acschembio.0c00179⟩
ACS Chem Biolمصطلحات موضوعية: 0301 basic medicine, Computer science, [CHIM.THER]Chemical Sciences/Medicinal Chemistry, 01 natural sciences, Biochemistry, drugs, Chemical library, protein-protein interaction, chemistry.chemical_compound, Drug Discovery, inhibitors, [CHIM.CHEM] Chemical Sciences/Cheminformatics, Protein Interaction Maps, CD47, ComputingMilieux_MISCELLANEOUS, [SDV.BIBS] Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], QSAR, General Medicine, [SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], Diversity Library, Molecular Medicine, HTS, [CHIM.CHEM]Chemical Sciences/Cheminformatics, Quantitative structure–activity relationship, PPI, [CHIM.THER] Chemical Sciences/Medicinal Chemistry, Chemical biology, chemical biology, Computational biology, focused library, Article, Protein–protein interaction, diversity, Small Molecule Libraries, 03 medical and health sciences, Molecular descriptor, On demand, SIRPα, Cluster analysis, 010405 organic chemistry, screening, Reproducibility of Results, High-Throughput Screening Assays, 0104 chemical sciences, 030104 developmental biology, ADMET, Models, Chemical, chemistry, chemical libraries, Databases, Chemical
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c064c5ef5cfdd9725784bca1ddfacb1Test
https://hal.archives-ouvertes.fr/hal-02569625/documentTest -
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المؤلفون: Natacha Oliveira, Maria A. Miteva, David Lagorce, Bruno O. Villoutreix
المصدر: Drug Discovery Today. 22:1131-1133
مصطلحات موضوعية: 0301 basic medicine, Pharmacology, Chemistry, Chemical biology, Nanotechnology, Computational biology, High-Throughput Screening Assays, Pan-assay interference compounds, 03 medical and health sciences, 030104 developmental biology, 0302 clinical medicine, 030220 oncology & carcinogenesis, Drug Discovery, Drug Contamination
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e18818292761d1923ef43e996ad6a710Test
https://doi.org/10.1016/j.drudis.2017.05.017Test -
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المؤلفون: Céline M. Labbé, Mélaine A. Kuenemann, David Lagorce, Bruno O. Villoutreix, Maria A. Miteva, Olivier Sperandio
المصدر: Progress in Biophysics and Molecular Biology. 119:20-32
مصطلحات موضوعية: Virtual screening, Computer science, Drug discovery, In silico, Biophysics, food and beverages, Ligands, Bioinformatics, Molecular Weight, Small Molecule Libraries, Cheminformatics, Drug Design, Animals, Humans, Computer Simulation, Low molecular weight protein, Protein Interaction Maps, Molecular Biology
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e24de5503643d33b8e21c9847753d816Test
https://doi.org/10.1016/j.pbiomolbio.2015.02.006Test -
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المؤلفون: Barbara Zarzycka, David Lagorce, Mélaine A. Kuenemann, Gert Vriend, Céline M. Labbé, Maria A. Miteva, Bruno O. Villoutreix, Olivier Sperandio, Gerry A. F. Nicolaes
المساهمون: Promovendi CD, Biochemie, RS: CARIM - R1.01 - Blood proteins & engineering
المصدر: Nucleic Acids Research, 44, D542-7
Nucleic Acids Research, 44(D1), D542-D547. Oxford University Press
Nucleic Acids Research
Nucleic Acids Research, 44, D1, pp. D542-7مصطلحات موضوعية: 0301 basic medicine, Internet, Online database, Proteins, Computational biology, Chemical similarity, Biology, Bioinformatics, chEMBL, Chemical space, 3. Good health, 03 medical and health sciences, Identification (information), 030104 developmental biology, Pharmaceutical Preparations, Drug Discovery, Protein Interaction Mapping, Genetics, Database Issue, Table (database), UniProt, Databases, Protein, Nanomedicine Radboud Institute for Molecular Life Sciences [Radboudumc 19], PubChem
وصف الملف: application/pdf
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea71e1cf78b9663b10f9da5271a27af5Test
https://doi.org/10.1093/nar/gkv982Test -
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المصدر: Bioinformatics. 33:3658-3660
مصطلحات موضوعية: 0301 basic medicine, Statistics and Probability, Service (systems architecture), In silico, media_common.quotation_subject, Biology, Bioinformatics, 01 natural sciences, Biochemistry, 03 medical and health sciences, Annotation, Software, Drug Discovery, Computer Simulation, Quality (business), Molecular Biology, Selection (genetic algorithm), media_common, Information retrieval, 010405 organic chemistry, business.industry, Drug discovery, Computational Biology, 0104 chemical sciences, Computer Science Applications, Computational Mathematics, Identification (information), 030104 developmental biology, Computational Theory and Mathematics, business
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0fb4d7a3f5e28ad4e80206f01bb46a74Test
https://doi.org/10.1093/bioinformatics/btx491Test -
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المؤلفون: David Lagorce, Jonathan B. Baell, Bruno O. Villoutreix, Maria A. Miteva, Olivier Sperandio
المصدر: Nucleic Acids Research
مصطلحات موضوعية: Internet, Web server, Information retrieval, Download, Drug discovery, Biology, Bioinformatics, computer.software_genre, Field (computer science), Chemical library, Pan-assay interference compounds, chemistry.chemical_compound, Pharmaceutical Preparations, chemistry, Filter (video), Drug Discovery, Genetics, Web Server issue, Pharmacokinetics, Hit selection, computer, Software
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e5b1ee773a3a3c8b6da79cc0bdf7edfTest
https://doi.org/10.1093/nar/gkv353Test -
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المؤلفون: Pierre Tufféry, Olivier Sperandio, Maria A. Miteva, Jerome Becot, Marek Vavrusa, Julien Rey, Bruno O. Villoutreix, David Lagorce, Céline M. Labbé
المصدر: Nucleic Acids Research
مصطلحات موضوعية: Web server, Protein Conformation, Biology, computer.software_genre, Bioinformatics, Ligands, Molecular Docking Simulation, World Wide Web, 03 medical and health sciences, 0302 clinical medicine, Drug Discovery, Genetics, Web Server issue, 030304 developmental biology, 0303 health sciences, Virtual screening, Internet, Binding Sites, business.industry, Drug discovery, Proteins, AutoDock, 3. Good health, Pharmaceutical Preparations, Docking (molecular), 030220 oncology & carcinogenesis, The Internet, business, computer, PubChem, Software
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::609b352d97dadfbaae377d8077a3131bTest
http://europepmc.org/articles/PMC4489289Test -
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المؤلفون: Heriberto Bruzzoni-Giovanelli, Maria A. Miteva, Bruno O. Villoutreix, Mélaine A. Kuenemann, Jean-Luc Poyet, Olivier Sperandio, David Lagorce, Céline M. Labbé
المصدر: Molecular Informatics
مصطلحات موضوعية: Drug, PPI network, media_common.quotation_subject, In silico, Chemical biology, Computational biology, Review, Biology, Bioinformatics, Protein–protein interaction, 03 medical and health sciences, 0302 clinical medicine, Structural Biology, Experimental work, Protein–protein interaction modulators, 030304 developmental biology, media_common, 0303 health sciences, Drug discovery, Organic Chemistry, In silico methods, Limiting, 3. Good health, Computer Science Applications, 13. Climate action, Cheminformatics, 030220 oncology & carcinogenesis, Drug-like molecules, Molecular Medicine
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3eda4604912a4e4e96083200185c0a5Test
http://europepmc.org/articles/PMC4160817Test -
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المصدر: Drug Discovery Today. 18:1081-1089
مصطلحات موضوعية: Pharmacology, Internet, Databases, Factual, Drug discovery, business.industry, Process (engineering), Computer science, World Wide Web, Drug Design, Drug Discovery, Computer-Aided Design, Humans, Computer Simulation, The Internet, business
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b478ed4ca433caaf4c5c440c1b27fd6Test
https://doi.org/10.1016/j.drudis.2013.06.013Test -
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المؤلفون: Christelle Reynes, Bruno O. Villoutreix, Philippe Vayer, Florent Chevillard, David Lagorce, Maria A. Miteva
المصدر: Molecular pharmaceutics. 9(11)
مصطلحات موضوعية: Molecular Structure, Chemistry, In silico, Reliability (computer networking), Pharmaceutical Science, Quantitative Structure-Activity Relationship, Water, Chemical similarity, Bioinformatics, computer.software_genre, Random forest, Data set, Models, Chemical, Pharmaceutical Preparations, Solubility, Test set, Drug Discovery, Molecular Medicine, Computer Simulation, Data mining, computer, Protocol (object-oriented programming), Software
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1edf7fed619cef10b7ec40785aeb6827Test
https://pubmed.ncbi.nlm.nih.gov/23072744Test