Inte:Ligand

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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

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.

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.
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