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 Biol

مصطلحات 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

المؤلفون: Jerome Becot, David Lagorce, Bruno O. Villoutreix, Maria A. Miteva, Lina Bouslama

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

المؤلفون: Pablo Carbonell, Gautier Moroy, Bruno O. Villoutreix, Maria A. Miteva, David Lagorce, Virginie Y. Martiny

المصدر: PLoS ONE
PLoS ONE, Vol 8, Iss 9, p e73587 (2013)

مصطلحات موضوعية: Models, Molecular, Quantitative structure–activity relationship, In silico, Science, Quantitative Structure-Activity Relationship, Computational biology, Molecular Dynamics Simulation, Bioinformatics, Crystallography, X-Ray, Ligands, 01 natural sciences, Xenobiotics, Small Molecule Libraries, 03 medical and health sciences, 0103 physical sciences, Humans, Computer Simulation, Binding site, 030304 developmental biology, 0303 health sciences, Multidisciplinary, Binding Sites, 010304 chemical physics, Molecular Structure, Chemistry, Ligand (biochemistry), Small molecule, Arylsulfotransferase, 3. Good health, Protein Structure, Tertiary, Docking (molecular), Medicine, Thermodynamics, Small molecule binding, Sulfotransferases, Research Article, Protein Binding

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df34ff7e23334479f964e7ad71caccb9Test
http://europepmc.org/articles/PMC3765257Test

المؤلفون: Olivier Sperandio, Guillaume Laconde, David Lagorce, Bruno O. Villoutreix, Céline M. Labbé

المساهمون: Molécules Thérapeutiques in silico (MTI), Université Paris Diderot - Paris 7 (UPD7)-Institut National de la Santé et de la Recherche Médicale (INSERM), Sperandio, Olivier

المصدر: Current Pharmaceutical Design
Current Pharmaceutical Design, Bentham Science Publishers, 2012, 18 (30), pp.4648-67
Protein-Protein Interactions in Drug Discovery

مصطلحات موضوعية: Druggability, protein-protein interactions, Bioinformatics, therapeutic targets, 01 natural sciences, Drug likeness, Drug Discovery, MESH: Proteins, Protein Interaction Maps, Enzyme Inhibitors, Chemical space, MESH: Protein Interaction Maps, [INFO.INFO-BI] Computer Science [cs]/Bioinformatics [q-bio.QM], Principal Component Analysis, 0303 health sciences, [SDV.BIBS] Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], Chemistry, Drug discovery, [SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], MESH: Enzyme Inhibitors, Design drugs, druggability, Protein Binding, enzymes, Computational biology, chemoinformatics, G-Protein Coupled Receptor (GPCR), Article, Protein–protein interaction, Small Molecule Libraries, 03 medical and health sciences, MESH: Computer Simulation, MESH: Drug Discovery, MESH: Small Molecule Libraries, MESH: Protein Binding, Computer Simulation, Set (psychology), 030304 developmental biology, Pharmacology, MESH: Principal Component Analysis, Binding Sites, 010405 organic chemistry, Proteins, compound collection, mutations, 0104 chemical sciences, MESH: Binding Sites, ADME, [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM]

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f50673bbfe618e15914c8a432263c815Test
https://www.hal.inserm.fr/inserm-00828202/file/Sperandio-CurrPharmDes-Oct2012-for-HAL.pdfTest

المؤلفون: Tania Pencheva, Bruno O. Villoutreix, David Lagorce, Maria A. Miteva

المساهمون: Molécules Thérapeutiques in silico (MTI), Université Paris Diderot - Paris 7 (UPD7)-Institut National de la Santé et de la Recherche Médicale (INSERM), Centre of Biomedical Engineering, Bulgarian Academy of Sciences (BAS), We would like to thank the Inserm institute, Paris Descartes University and Paris Diderot University for supports. TP thanks the 'Mairie de Paris' fellowship and the National Science Fund of Bulgaria, BMC, Ed.

المصدر: BMC Chemical Biology
BMC Chemical Biology, BioMed Central, 2009, 9 (1), pp.6. ⟨10.1186/1472-6769-9-6⟩
BMC Chemical Biology, Vol 9, Iss 1, p 6 (2009)

مصطلحات موضوعية: Computer science, In silico, Nanotechnology, Energy minimization, 01 natural sciences, Molecular mechanics, Computational science, lcsh:Biochemistry, 03 medical and health sciences, Drug Discovery, lcsh:QD415-436, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM], [SDV.BBM.BC] Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM], [INFO.INFO-BI] Computer Science [cs]/Bioinformatics [q-bio.QM], 030304 developmental biology, 0303 health sciences, Virtual screening, [SDV.BIBS] Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], Drug discovery, Process (computing), [SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM], Small molecule, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biomolecules [q-bio.BM], 0104 chemical sciences, 010404 medicinal & biomolecular chemistry, Molecular Medicine, [INFO.INFO-BI]Computer Science [cs]/Bioinformatics [q-bio.QM], Software, Generator (mathematics)

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الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa10968df03b3c22dbaed8f0f5dc908dTest
https://doi.org/10.1186/1472-6769-9-6Test