Inte:Ligand Explained

Inte:Ligand GmbH
Type:Private
Industry:Life sciences
Area Served:Worldwide
Key People:Thierry Langer (Founder) Gerhard Wolber (Founder) Hermann Stuppner (Founder) Sharon D. Bryant (CEO)
Products:LigandScout Essential LigandScout Advanced LigandScout Expert KNIME iLib:Diverse PharmacophoreDB
Services:Contract Research, In-Silico Library Design,Lead Optimization Support,Virtual Screening,Activity Profiling,3D-Pharmacophore Development,Scientific Software Development
Foundation:2003
Location City:Vienna
Location Country:Austria

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

See also

Other companies and institutions providing drug discovery software:

Notes and References

  1. Web site: Inte:Ligand Software-Entwicklungs- und Consulting GmbH - Wien - Telefon - Kontakt - Information und Consulting - Firmen A-Z. firmen.wko.at. de-AT. 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. en. 20. 12. 773–788. 10.1007/s10822-006-9078-7. 17051340. 2006JCAMD..20..773W. 31986330. 0920-654X.
  3. News: Land Niederösterreich und Wirtschaftskammer NÖ verleihen NÖ Innovationspreis 2007. OTS.at. 2017-07-02.
  4. Web site: Waldviertelnews.at. www.waldviertelnews.at. 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. 10.1021/ci049885e. 15667141. 1549-9596.
  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. 10.1021/ci400037y. 23577723. 1549-9596.
  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. 10.1021/ci2005274. 22646988. 1549-9596.
  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. 10.1016/j.ejmech.2016.07.072. 27560282. free.
  9. Book: Tutorials in Chemoinformatics. Seidel. Thomas. Bryant. Sharon D.. Ibis. Gökhan. Poli. Giulio. Langer. Thierry. 2017. John Wiley & Sons, Ltd. 9781119161110. Varnek. Alexandre. 279–309. en. 10.1002/9781119161110.ch20.
  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. En. 8. 1. 43. 10.1186/s13321-016-0154-2. 1758-2946. 5011875. 27602059 . free .
  11. Liu. Jiyuan. Tian. Zhen. Zhang. Yalin. 2016-10-06. Structure-based discovery of potentially active semiochemicals for Cydia pomonella (L.). Scientific Reports. en. 6. 1. 34600. 10.1038/srep34600. 2045-2322. 5052595. 27708370. 2016NatSR...634600L.
  12. Book: Pharmacophores and Pharmacophore Searches. limited. Wolber. Gerhard. Kosara. Robert. 2006. Wiley-VCH Verlag GmbH & Co. KGaA. 9783527609161. Langer. Thierry. 131–150. en. 10.1002/3527609164.ch6. Hoffmann. Rémy D..
  13. Langer. Thierry. Hoffmann. Rémy. Bryant. Sharon. Lesur. Brigitte. Hit finding: towards 'smarter' approaches. Current Opinion in Pharmacology. 9. 5. 589–593. 10.1016/j.coph.2009.06.001. 19576852. 2009.
  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. 10.1016/j.bmcl.2016.02.054. 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. 10.1021/jm5004914. 0022-2623. 4111740. 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. 10.1016/j.bmcl.2009.03.141. 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. 10.1021/acs.jcim.5b00592. 26882208. 1549-9596.
  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. en. 28. 4. 363–373. 10.1007/s10822-013-9702-2. 24446075. 2014JCAMD..28..363V. 13467787. 0920-654X.
  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. 10.1021/jm070606z. 18266314. 0022-2623.
  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. 10.1021/acs.jmedchem.5b00865. 26367138. 0022-2623.
  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. 10.1021/ci600320q. 17274611. 1549-9596.
  22. Book: In Silico Drug Discovery and Design. Langer. Thierry. Bryant. Sharon D. 2013-10-01. Future Science Ltd. Future Science Book Series. 178–188. 10.4155/ebo.13.417. Computational methods for drug target profiling and polypharmacology. 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.. en. 7. 3. 506–511. 10.1039/c5md00444f. 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. 10.1016/j.lfs.2015.12.047. 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. en. 11. 8. 1693–1702. 10.1158/1535-7163.MCT-12-0215. 1535-7163. 22593228. free.
  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. 10.1021/acs.jcim.5b00336. 26529120. 1549-9596.
  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. en. 291. 1. 58–71. 10.1074/jbc.M115.685610. 0021-9258. 4697188. 26542807. free .
  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. 10.1016/j.bbrc.2016.01.081. 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 . 10.1038/sj.bjp.0707358 . 17592500 . 2078229 .
  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 . 10.1021/ci600320q . 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 . 10.1007/s10822-006-9066-y . 17009092 . 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 . 10.1021/ci600321m . 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 . 10.2174/157016306776637609 . 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 . 10.1021/ci049778k . 15667140 .

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