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Inte:Ligand

May 01, 2024

Inte:Ligand was founded in Maria Enzersdorf, Lower Austria (Niederösterreich) in 2003.[1] They established the company headquarters on Mariahilferstrasse in Vienna, Austria that same year.

Inte:Ligand GmbH
Company typePrivate
IndustryLife sciences
Founded2003
Headquarters
Vienna
,
Austria
Area served
Worldwide
Key people
Thierry Langer (Founder) Gerhard Wolber (Founder) Hermann Stuppner (Founder) Sharon D. Bryant (CEO)
ProductsLigandScout Essential LigandScout Advanced LigandScout Expert KNIME iLib:Diverse PharmacophoreDB
ServicesContract Research, In-Silico Library Design,

Lead Optimization Support, Virtual Screening, Activity Profiling, 3D-Pharmacophore Development,

Scientific Software Development
Websitewww.inteligand.com

In 2007 Inte:Ligand was the recipient of the NÖ Innovation prize (Innovationpreis) for the development of the simulation software LigandScout.[2][3][4][5] As of 2017 there were more than 1500 literature, book chapters and review articles published related to InteLigand software technology in the areas of virtual screening,[6][7][8] 3D-pharmacophore modeling,[9][10][11][12] hit identification,[13][14][15][16][17][18] medicinal chemistry decision support,[19][20][21] activity profiling,[22] docking, fragment-based compound design,[23] protein-protein-interactions,[24] drug-repurposing[25] and molecular dynamics simulations.[26][27][28]

Other applications include the discovery of new Myeloperoxidase ligands,[29] HIV reverse transcriptase inhibitors,[30] applications in anti-viral bio-activity profiling,[31] the development of models to predict HIV Protease activity,[32] Cytochrome P450 activity prediction ,[33] and simulation models for the activity on Factor Xa.[34]

Science and Technology edit

  • LigandScout Essential, is a scientific software program for de novo molecule design, to derive structure-based and ligand-based 3D pharmacophores, perform molecular 3D alignments, 3D pharmacophore modeling, virtual screening, create multi-conformational compound libraries for virtual screening, annotate compound libraries and perform filtering and sorting and advanced pharmacophore and molecule editing.
  • LigandScout Advanced, is a scientific software program that has all of the functionality of LigandScout Essential plus docking, Apo site pharmacophore modeling, pocket finding, analysis of molecular dynamics trajectories.
  • LigandScout Expert KNIME Extensions provide more than 45 Inte:Ligand scientific algorithms wrapped into KNIME extensions to be used for designing customized workflows related to computer aided drug design using the platform KNIME.

See also edit

Other companies and institutions providing drug discovery software:

References edit

  1. ^ "Inte:Ligand Software-Entwicklungs- und Consulting GmbH - Wien - Telefon - Kontakt - Information und Consulting - Firmen A-Z". firmen.wko.at (in Austrian German). Retrieved 2017-07-02.
  2. ^ Wolber, Gerhard; Dornhofer, Alois A.; Langer, Thierry (2006-12-01). "Efficient overlay of small organic molecules using 3D pharmacophores". Journal of Computer-Aided Molecular Design. 20 (12): 773–788. Bibcode:2006JCAMD..20..773W. doi:10.1007/s10822-006-9078-7. ISSN 0920-654X. PMID 17051340. S2CID 31986330.
  3. ^ "Land Niederösterreich und Wirtschaftskammer NÖ verleihen NÖ Innovationspreis 2007". OTS.at. Retrieved 2017-07-02.
  4. ^ "Waldviertelnews.at". www.waldviertelnews.at. Retrieved 2017-07-02.
  5. ^ Wolber, Gerhard; Langer, Thierry (2005-01-01). "LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters". Journal of Chemical Information and Modeling. 45 (1): 160–169. doi:10.1021/ci049885e. ISSN 1549-9596. PMID 15667141.
  6. ^ Karaboga, Arnaud S.; Planesas, Jesús M.; Petronin, Florent; Teixidó, Jordi; Souchet, Michel; Pérez-Nueno, Violeta I. (2013-05-24). "Highly SpecIfic and Sensitive Pharmacophore Model for Identifying CXCR4 Antagonists. Comparison with Docking and Shape-Matching Virtual Screening Performance". Journal of Chemical Information and Modeling. 53 (5): 1043–1056. doi:10.1021/ci400037y. ISSN 1549-9596. PMID 23577723.
  7. ^ Sanders, Marijn P. A.; Barbosa, Arménio J. M.; Zarzycka, Barbara; Nicolaes, Gerry A.F.; Klomp, Jan P.G.; de Vlieg, Jacob; Del Rio, Alberto (2012-06-25). "Comparative Analysis of Pharmacophore Screening Tools". Journal of Chemical Information and Modeling. 52 (6): 1607–1620. doi:10.1021/ci2005274. ISSN 1549-9596. PMID 22646988.
  8. ^ Kaserer, T.; Obermoser, V.; Weninger, A.; Gust, R.; Schuster, D. (2016-11-29). "Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists". European Journal of Medicinal Chemistry. 124: 49–62. doi:10.1016/j.ejmech.2016.07.072. PMID 27560282.
  9. ^ Seidel, Thomas; Bryant, Sharon D.; Ibis, Gökhan; Poli, Giulio; Langer, Thierry (2017). Varnek, Alexandre (ed.). Tutorials in Chemoinformatics. John Wiley & Sons, Ltd. pp. 279–309. doi:10.1002/9781119161110.ch20. ISBN 9781119161110.
  10. ^ Lagarde, Nathalie; Delahaye, Solenne; Zagury, Jean-François; Montes, Matthieu (2016-09-06). "Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores". Journal of Cheminformatics. 8 (1): 43. doi:10.1186/s13321-016-0154-2. ISSN 1758-2946. PMC 5011875. PMID 27602059.
  11. ^ Liu, Jiyuan; Tian, Zhen; Zhang, Yalin (2016-10-06). "Structure-based discovery of potentially active semiochemicals for Cydia pomonella (L.)". Scientific Reports. 6 (1): 34600. Bibcode:2016NatSR...634600L. doi:10.1038/srep34600. ISSN 2045-2322. PMC 5052595. PMID 27708370.
  12. ^ Wolber, Gerhard; Kosara, Robert (2006). Langer, Thierry; Hoffmann, Rémy D. (eds.). Pharmacophores and Pharmacophore Searches. Wiley-VCH Verlag GmbH & Co. KGaA. pp. 131–150. doi:10.1002/3527609164.ch6. ISBN 9783527609161.
  13. ^ Langer, Thierry; Hoffmann, Rémy; Bryant, Sharon; Lesur, Brigitte (2009). "Hit finding: towards 'smarter' approaches". Current Opinion in Pharmacology. 9 (5): 589–593. doi:10.1016/j.coph.2009.06.001. PMID 19576852.
  14. ^ Takimoto, Seisuke; Sugiura, Airi; Minami, Saki; Tasaka, Tomohiko; Nakagawa, Yoshiaki; Miyagawa, Hisashi (2016-04-01). "In silico exploration for agonists/antagonists of brassinolide". Bioorganic & Medicinal Chemistry Letters. 26 (7): 1709–1714. doi:10.1016/j.bmcl.2016.02.054. PMID 26935445.
  15. ^ Vuorinen, Anna; Engeli, Roger; Meyer, Arne; Bachmann, Fabio; Griesser, Ulrich J.; Schuster, Daniela; Odermatt, Alex (2014-07-24). "Ligand-Based Pharmacophore Modeling and Virtual Screening for the Discovery of Novel 17β-Hydroxysteroid Dehydrogenase 2 Inhibitors". Journal of Medicinal Chemistry. 57 (14): 5995–6007. doi:10.1021/jm5004914. ISSN 0022-2623. PMC 4111740. PMID 24960438.
  16. ^ Perdih, Andrej; Kovač, Andreja; Wolber, Gerhard; Blanot, Didier; Gobec, Stanislav; Solmajer, Tom (2009-05-15). "Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure-based virtual screening approach". Bioorganic & Medicinal Chemistry Letters. 19 (10): 2668–2673. doi:10.1016/j.bmcl.2009.03.141. PMID 19369074.
  17. ^ Waltenberger, Birgit; Garscha, Ulrike; Temml, Veronika; Liers, Josephine; Werz, Oliver; Schuster, Daniela; Stuppner, Hermann (2016-04-25). "Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by Pharmacophore-Based Virtual Screening". Journal of Chemical Information and Modeling. 56 (4): 747–762. doi:10.1021/acs.jcim.5b00592. ISSN 1549-9596. PMID 26882208.
  18. ^ Voet, Arnout R. D.; Kumar, Ashutosh; Berenger, Francois; Zhang, Kam Y. J. (2014-04-01). "Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4". Journal of Computer-Aided Molecular Design. 28 (4): 363–373. Bibcode:2014JCAMD..28..363V. doi:10.1007/s10822-013-9702-2. ISSN 0920-654X. PMID 24446075. S2CID 13467787.
  19. ^ DeBonis, Salvatore; Skoufias, Dimitrios A.; Indorato, Rose-Laure; Liger, François; Marquet, Bernard; Laggner, Christian; Joseph, Benoît; Kozielski, Frank (2008-03-01). "Structure–Activity Relationship of S-Trityl-l-Cysteine Analogues as Inhibitors of the Human Mitotic Kinesin Eg5". Journal of Medicinal Chemistry. 51 (5): 1115–1125. doi:10.1021/jm070606z. ISSN 0022-2623. PMID 18266314.
  20. ^ Polishchuk, Pavel G.; Samoylenko, Georgiy V.; Khristova, Tetiana M.; Krysko, Olga L.; Kabanova, Tatyana A.; Kabanov, Vladimir M.; Kornylov, Alexander Yu.; Klimchuk, Olga; Langer, Thierry (2015-10-08). "Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents". Journal of Medicinal Chemistry. 58 (19): 7681–7694. doi:10.1021/acs.jmedchem.5b00865. ISSN 0022-2623. PMID 26367138.
  21. ^ Barreca, Maria Letizia; De Luca, Laura; Iraci, Nunzio; Rao, Angela; Ferro, Stefania; Maga, Giovanni; Chimirri, Alba (2007-03-01). "Structure-Based Pharmacophore Identification of New Chemical Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors". Journal of Chemical Information and Modeling. 47 (2): 557–562. doi:10.1021/ci600320q. ISSN 1549-9596. PMID 17274611.
  22. ^ Langer, Thierry; Bryant, Sharon D (2013-10-01). "Computational methods for drug target profiling and polypharmacology". In Silico Drug Discovery and Design. Future Science Book Series. Future Science Ltd. pp. 178–188. doi:10.4155/ebo.13.417. ISBN 978-1-909453-01-2.
  23. ^ Deyon-Jung, Laurence; Morice, Christophe; Chéry, Florence; Gay, Julie; Langer, Thierry; Frantz, Marie-Céline; Rozot, Roger; Dalko-Csiba, Maria (2016-03-16). "Fragment pharmacophore-based in silico screening: a powerful approach for efficient lead discovery". Med. Chem. Commun. 7 (3): 506–511. doi:10.1039/c5md00444f. ISSN 2040-2511.
  24. ^ Golestanian, Sahand; Sharifi, Amirhossein; Popowicz, Grzegorz M.; Azizian, Homa; Foroumadi, Alireza; Szwagierczak, Aleksandra; Holak, Tad A.; Amanlou, Massoud (2016-01-15). "Discovery of novel dual inhibitors against Mdm2 and Mdmx proteins by in silico approaches and binding assay". Life Sciences. 145: 240–246. doi:10.1016/j.lfs.2015.12.047. PMID 26746660.
  25. ^ Wei, Yinxiang; Ma, Yuanfang; Zhao, Qing; Ren, Zhiguang; Li, Yan; Hou, Tingjun; Peng, Hui (2012-08-01). "New Use for an Old Drug: Inhibiting ABCG2 with Sorafenib". Molecular Cancer Therapeutics. 11 (8): 1693–1702. doi:10.1158/1535-7163.MCT-12-0215. ISSN 1535-7163. PMID 22593228.
  26. ^ Shirgahi Talari, Faezeh; Bagherzadeh, Kowsar; Golestanian, Sahand; Jarstfer, Michael; Amanlou, Massoud (2015-12-28). "Potent Human Telomerase Inhibitors: Molecular Dynamic Simulations, Multiple Pharmacophore-Based Virtual Screening, and Biochemical Assays". Journal of Chemical Information and Modeling. 55 (12): 2596–2610. doi:10.1021/acs.jcim.5b00336. ISSN 1549-9596. PMID 26529120.
  27. ^ Rakers, Christin; Schumacher, Fabian; Meinl, Walter; Glatt, Hansruedi; Kleuser, Burkhard; Wolber, Gerhard (2016-01-01). "In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations". Journal of Biological Chemistry. 291 (1): 58–71. doi:10.1074/jbc.M115.685610. ISSN 0021-9258. PMC 4697188. PMID 26542807.
  28. ^ Wieder, Marcus; Perricone, Ugo; Boresch, Stefan; Seidel, Thomas; Langer, Thierry (2016-02-12). "Evaluating the stability of pharmacophore features using molecular dynamics simulations". Biochemical and Biophysical Research Communications. 470 (3): 685–689. doi:10.1016/j.bbrc.2016.01.081. PMID 26785387.
  29. ^ Malle, E.; Furtmüller, P. G.; Sattler, W.; Obinger, C. (2007). "Myeloperoxidase: a target for new drug development?". British Journal of Pharmacology. 152 (6): 838–854. doi:10.1038/sj.bjp.0707358. PMC 2078229. PMID 17592500.
  30. ^ Barreca, M. L.; De Luca, L.; Iraci, N.; Rao, A.; Ferro, S.; Maga, G.; Chimirri, A (2007). "Structure-Based Pharmacophore Identification of New Chemical Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors". J. Chem. Inf. Model. 47 (2): 557–562. doi:10.1021/ci600320q. PMID 17274611.
  31. ^ Steindl, T. M; Schuster, D.; Wolber, G.; Laggner, C.; Langer, T. (2007). "High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening". J. Comput.-Aided Mol. Des. 20 (12): 703–715. doi:10.1007/s10822-006-9066-y. PMID 17009092. S2CID 32857983.
  32. ^ Steindl, T. M; Schuster, Laggner; Chuang, K.; Hoffmann, R.; Langer, T. (2007). "Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models". J. Chem. Inf. Model. 47 (2): 563–571. doi:10.1021/ci600321m. PMID 17381173.
  33. ^ Schuster, D.; Laggner, C.; Steindl, T. M.; Langer, T. (2006). "Development and validation of an in silico P450 profiler based on pharmacophore models". Curr. Drug Discov. Technol. 3 (1): 1–48. doi:10.2174/157016306776637609. PMID 16712462.
  34. ^ Krovat, E. M.; Fruhwirth, K. H.; Langer, T. (2005). "Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor Xa". J. Chem. Inf. Model. 45 (1): 146–159. doi:10.1021/ci049778k. PMID 15667140.

May 01, 2024
inte, ligand, this, article, require, cleanup, meet, wikipedia, quality, standards, specific, problem, convert, long, prose, list, bulleted, list, please, help, improve, this, article, march, 2021, learn, when, remove, this, message, founded, maria, enzersdorf. This article may require cleanup to meet Wikipedia s quality standards The specific problem is Convert long prose list s to bulleted list s Please help improve this article if you can March 2021 Learn how and when to remove this message Inte Ligand was founded in Maria Enzersdorf Lower Austria Niederosterreich in 2003 1 They established the company headquarters on Mariahilferstrasse in Vienna Austria that same year Inte Ligand GmbHCompany typePrivateIndustryLife sciencesFounded2003HeadquartersVienna AustriaArea servedWorldwideKey peopleThierry Langer Founder Gerhard Wolber Founder Hermann Stuppner Founder Sharon D Bryant CEO ProductsLigandScout Essential LigandScout Advanced LigandScout Expert KNIME iLib Diverse PharmacophoreDBServicesContract Research In Silico Library Design Lead Optimization Support Virtual Screening Activity Profiling 3D Pharmacophore Development Scientific Software DevelopmentWebsitewww wbr inteligand wbr com In 2007 Inte Ligand was the recipient of the NO Innovation prize Innovationpreis for the development of the simulation software LigandScout 2 3 4 5 As of 2017 there were more than 1500 literature book chapters and review articles published related to InteLigand software technology in the areas of virtual screening 6 7 8 3D pharmacophore modeling 9 10 11 12 hit identification 13 14 15 16 17 18 medicinal chemistry decision support 19 20 21 activity profiling 22 docking fragment based compound design 23 protein protein interactions 24 drug repurposing 25 and molecular dynamics simulations 26 27 28 Other applications include the discovery of new Myeloperoxidase ligands 29 HIV reverse transcriptase inhibitors 30 applications in anti viral bio activity profiling 31 the development of models to predict HIV Protease activity 32 Cytochrome P450 activity prediction 33 and simulation models for the activity on Factor Xa 34 Science and Technology editLigandScout Essential is a scientific software program for de novo molecule design to derive structure based and ligand based 3D pharmacophores perform molecular 3D alignments 3D pharmacophore modeling virtual screening create multi conformational compound libraries for virtual screening annotate compound libraries and perform filtering and sorting and advanced pharmacophore and molecule editing LigandScout Advanced is a scientific software program that has all of the functionality of LigandScout Essential plus docking Apo site pharmacophore modeling pocket finding analysis of molecular dynamics trajectories LigandScout Expert KNIME Extensions provide more than 45 Inte Ligand scientific algorithms wrapped into KNIME extensions to be used for designing customized workflows related to computer aided drug design using the platform KNIME See also editOther companies and institutions providing drug discovery software Accelrys Genedata OpenEye Scientific Software Chemical Computing Group Schrodinger PharmaceleraReferences edit Inte Ligand Software Entwicklungs und Consulting GmbH Wien Telefon Kontakt Information und Consulting Firmen A Z firmen wko at in Austrian German Retrieved 2017 07 02 Wolber Gerhard Dornhofer Alois A Langer Thierry 2006 12 01 Efficient overlay of small organic molecules using 3D pharmacophores Journal of Computer Aided Molecular Design 20 12 773 788 Bibcode 2006JCAMD 20 773W doi 10 1007 s10822 006 9078 7 ISSN 0920 654X PMID 17051340 S2CID 31986330 Land Niederosterreich und Wirtschaftskammer NO verleihen NO Innovationspreis 2007 OTS at Retrieved 2017 07 02 Waldviertelnews at www waldviertelnews at Retrieved 2017 07 02 Wolber Gerhard Langer Thierry 2005 01 01 LigandScout 3 D Pharmacophores Derived from Protein Bound Ligands and Their Use as Virtual Screening Filters Journal of Chemical Information and Modeling 45 1 160 169 doi 10 1021 ci049885e ISSN 1549 9596 PMID 15667141 Karaboga Arnaud S Planesas Jesus M Petronin Florent Teixido Jordi Souchet Michel Perez Nueno Violeta I 2013 05 24 Highly SpecIfic and Sensitive Pharmacophore Model for Identifying CXCR4 Antagonists Comparison with Docking and Shape Matching Virtual Screening Performance Journal of Chemical Information and Modeling 53 5 1043 1056 doi 10 1021 ci400037y ISSN 1549 9596 PMID 23577723 Sanders Marijn P A Barbosa Armenio J M Zarzycka Barbara Nicolaes Gerry A F Klomp Jan P G de Vlieg Jacob Del Rio Alberto 2012 06 25 Comparative Analysis of Pharmacophore Screening Tools Journal of Chemical Information and Modeling 52 6 1607 1620 doi 10 1021 ci2005274 ISSN 1549 9596 PMID 22646988 Kaserer T Obermoser V Weninger A Gust R Schuster D 2016 11 29 Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator activated receptor PPAR g partial agonists European Journal of Medicinal Chemistry 124 49 62 doi 10 1016 j ejmech 2016 07 072 PMID 27560282 Seidel Thomas Bryant Sharon D Ibis Gokhan Poli Giulio Langer Thierry 2017 Varnek Alexandre ed Tutorials in Chemoinformatics John Wiley amp Sons Ltd pp 279 309 doi 10 1002 9781119161110 ch20 ISBN 9781119161110 Lagarde Nathalie Delahaye Solenne Zagury Jean Francois Montes Matthieu 2016 09 06 Discriminating agonist and antagonist ligands of the nuclear receptors using 3D pharmacophores Journal of Cheminformatics 8 1 43 doi 10 1186 s13321 016 0154 2 ISSN 1758 2946 PMC 5011875 PMID 27602059 Liu Jiyuan Tian Zhen Zhang Yalin 2016 10 06 Structure based discovery of potentially active semiochemicals for Cydia pomonella L Scientific Reports 6 1 34600 Bibcode 2016NatSR 634600L doi 10 1038 srep34600 ISSN 2045 2322 PMC 5052595 PMID 27708370 Wolber Gerhard Kosara Robert 2006 Langer Thierry Hoffmann Remy D eds Pharmacophores and Pharmacophore Searches Wiley VCH Verlag GmbH amp Co KGaA pp 131 150 doi 10 1002 3527609164 ch6 ISBN 9783527609161 Langer Thierry Hoffmann Remy Bryant Sharon Lesur Brigitte 2009 Hit finding towards smarter approaches Current Opinion in Pharmacology 9 5 589 593 doi 10 1016 j coph 2009 06 001 PMID 19576852 Takimoto Seisuke Sugiura Airi Minami Saki Tasaka Tomohiko Nakagawa Yoshiaki Miyagawa Hisashi 2016 04 01 In silico exploration for agonists antagonists of brassinolide Bioorganic amp Medicinal Chemistry Letters 26 7 1709 1714 doi 10 1016 j bmcl 2016 02 054 PMID 26935445 Vuorinen Anna Engeli Roger Meyer Arne Bachmann Fabio Griesser Ulrich J Schuster Daniela Odermatt Alex 2014 07 24 Ligand Based Pharmacophore Modeling and Virtual Screening for the Discovery of Novel 17b Hydroxysteroid Dehydrogenase 2 Inhibitors Journal of Medicinal Chemistry 57 14 5995 6007 doi 10 1021 jm5004914 ISSN 0022 2623 PMC 4111740 PMID 24960438 Perdih Andrej Kovac Andreja Wolber Gerhard Blanot Didier Gobec Stanislav Solmajer Tom 2009 05 15 Discovery of novel benzene 1 3 dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure based virtual screening approach Bioorganic amp Medicinal Chemistry Letters 19 10 2668 2673 doi 10 1016 j bmcl 2009 03 141 PMID 19369074 Waltenberger Birgit Garscha Ulrike Temml Veronika Liers Josephine Werz Oliver Schuster Daniela Stuppner Hermann 2016 04 25 Discovery of Potent Soluble Epoxide Hydrolase sEH Inhibitors by Pharmacophore Based Virtual Screening Journal of Chemical Information and Modeling 56 4 747 762 doi 10 1021 acs jcim 5b00592 ISSN 1549 9596 PMID 26882208 Voet Arnout R D Kumar Ashutosh Berenger Francois Zhang Kam Y J 2014 04 01 Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4 Journal of Computer Aided Molecular Design 28 4 363 373 Bibcode 2014JCAMD 28 363V doi 10 1007 s10822 013 9702 2 ISSN 0920 654X PMID 24446075 S2CID 13467787 DeBonis Salvatore Skoufias Dimitrios A Indorato Rose Laure Liger Francois Marquet Bernard Laggner Christian Joseph Benoit Kozielski Frank 2008 03 01 Structure Activity Relationship of S Trityl l Cysteine Analogues as Inhibitors of the Human Mitotic Kinesin Eg5 Journal of Medicinal Chemistry 51 5 1115 1125 doi 10 1021 jm070606z ISSN 0022 2623 PMID 18266314 Polishchuk Pavel G Samoylenko Georgiy V Khristova Tetiana M Krysko Olga L Kabanova Tatyana A Kabanov Vladimir M Kornylov Alexander Yu Klimchuk Olga Langer Thierry 2015 10 08 Design Virtual Screening and Synthesis of Antagonists of aIIbb3 as Antiplatelet Agents Journal of Medicinal Chemistry 58 19 7681 7694 doi 10 1021 acs jmedchem 5b00865 ISSN 0022 2623 PMID 26367138 Barreca Maria Letizia De Luca Laura Iraci Nunzio Rao Angela Ferro Stefania Maga Giovanni Chimirri Alba 2007 03 01 Structure Based Pharmacophore Identification of New Chemical Scaffolds as Non Nucleoside Reverse Transcriptase Inhibitors Journal of Chemical Information and Modeling 47 2 557 562 doi 10 1021 ci600320q ISSN 1549 9596 PMID 17274611 Langer Thierry Bryant Sharon D 2013 10 01 Computational methods for drug target profiling and polypharmacology In Silico Drug Discovery and Design Future Science Book Series Future Science Ltd pp 178 188 doi 10 4155 ebo 13 417 ISBN 978 1 909453 01 2 Deyon Jung Laurence Morice Christophe Chery Florence Gay Julie Langer Thierry Frantz Marie Celine Rozot Roger Dalko Csiba Maria 2016 03 16 Fragment pharmacophore based in silico screening a powerful approach for efficient lead discovery Med Chem Commun 7 3 506 511 doi 10 1039 c5md00444f ISSN 2040 2511 Golestanian Sahand Sharifi Amirhossein Popowicz Grzegorz M Azizian Homa Foroumadi Alireza Szwagierczak Aleksandra Holak Tad A Amanlou Massoud 2016 01 15 Discovery of novel dual inhibitors against Mdm2 and Mdmx proteins by in silico approaches and binding assay Life Sciences 145 240 246 doi 10 1016 j lfs 2015 12 047 PMID 26746660 Wei Yinxiang Ma Yuanfang Zhao Qing Ren Zhiguang Li Yan Hou Tingjun Peng Hui 2012 08 01 New Use for an Old Drug Inhibiting ABCG2 with Sorafenib Molecular Cancer Therapeutics 11 8 1693 1702 doi 10 1158 1535 7163 MCT 12 0215 ISSN 1535 7163 PMID 22593228 Shirgahi Talari Faezeh Bagherzadeh Kowsar Golestanian Sahand Jarstfer Michael Amanlou Massoud 2015 12 28 Potent Human Telomerase Inhibitors Molecular Dynamic Simulations Multiple Pharmacophore Based Virtual Screening and Biochemical Assays Journal of Chemical Information and Modeling 55 12 2596 2610 doi 10 1021 acs jcim 5b00336 ISSN 1549 9596 PMID 26529120 Rakers Christin Schumacher Fabian Meinl Walter Glatt Hansruedi Kleuser Burkhard Wolber Gerhard 2016 01 01 In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations Journal of Biological Chemistry 291 1 58 71 doi 10 1074 jbc M115 685610 ISSN 0021 9258 PMC 4697188 PMID 26542807 Wieder Marcus Perricone Ugo Boresch Stefan Seidel Thomas Langer Thierry 2016 02 12 Evaluating the stability of pharmacophore features using molecular dynamics simulations Biochemical and Biophysical Research Communications 470 3 685 689 doi 10 1016 j bbrc 2016 01 081 PMID 26785387 Malle E Furtmuller P G Sattler W Obinger C 2007 Myeloperoxidase a target for new drug development British Journal of Pharmacology 152 6 838 854 doi 10 1038 sj bjp 0707358 PMC 2078229 PMID 17592500 Barreca M L De Luca L Iraci N Rao A Ferro S Maga G Chimirri A 2007 Structure Based Pharmacophore Identification of New Chemical Scaffolds as Non Nucleoside Reverse Transcriptase Inhibitors J Chem Inf Model 47 2 557 562 doi 10 1021 ci600320q PMID 17274611 Steindl T M Schuster D Wolber G Laggner C Langer T 2007 High throughput structure based pharmacophore modelling as a basis for successful parallel virtual screening J Comput Aided Mol Des 20 12 703 715 doi 10 1007 s10822 006 9066 y PMID 17009092 S2CID 32857983 Steindl T M Schuster Laggner Chuang K Hoffmann R Langer T 2007 Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models J Chem Inf Model 47 2 563 571 doi 10 1021 ci600321m PMID 17381173 Schuster D Laggner C Steindl T M Langer T 2006 Development and validation of an in silico P450 profiler based on pharmacophore models Curr Drug Discov Technol 3 1 1 48 doi 10 2174 157016306776637609 PMID 16712462 Krovat E M Fruhwirth K H Langer T 2005 Pharmacophore Identification in Silico Screening and Virtual Library Design for Inhibitors of the Human Factor Xa J Chem Inf Model 45 1 146 159 doi 10 1021 ci049778k PMID 15667140 Retrieved from https en wikipedia org w index php title Inte Ligand amp oldid 1170244916, wikipedia, wiki, book, books, library,

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