Articles & White Papers

LigandScout

The following articles describe the methodology and algorithms of Inte:Ligand's structure-based pharmacophore creation tool LigandScout:

  • Wolber, G.; Langer, T.; LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters J. Chem. Inf. Model; 2005; 45(1); 160-169. DOI: 10.1021/ci049885e
  • Wolber, G.; Dornhofer, A. A.; Langer, T.; Efficient overlay of small organic molecules using 3D pharmacophores J. Comput. Aided Mol. Des.; 2007; 20(12); 773-788. DOI: 10.1007/s10822-006-9078-7
  • Wolber, G.; Kirchmair H.; Langer, T.; Structure-Based 3D Pharmacophores: An Alternative to Docking? Plenary talk at the 7th International Conference on Chemical Structures in Noordwijkerhout, 2005 Presentation as PDF file [2.8 MB]
  • Wolber G., Dornhofer A. A., Langer T.; Efficient Overlay of Molecular 3D Pharmacophores. Oral presentation at the spring ACS meeting in Atlanta, GA, USA, 2006 Presentation as PDF file [8.8 MB]
  • Kainrad T., Hunold S., Seidel T., Langer T.; LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources
    J. Chem. Inf. Model; 2018. DOI: 10.1021/acs.jcim.8b00716

If you want to learn more about application examples of modelling successes obtained with LigandScout, you are referred to the following publications:

  • Karaboga, A. S.; Planesas, J. M.; Petronin, F.; Teixido, F; Souchet, M.; Perez-Nueno, I. V. 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; 2013; 54, 1747-1757. DOI:10.1021/ci400037y
  • Krautscheid, Y.; Ake Senning, C. J.; Sartori, S. B.; Singewald, N.; Schuster, D.; Stuppner, H. Pharmacophore Modeling, Virtual Screening, and in Vitro Testing Reveal Haloperidol, Eprazinone, and Fenbutrazate as Neurokinin Receptors Ligands Journal of Chemical Information and Modeling; 2014; 152, 838-854. DOI:10.1021/ci500106z
  • Wei, Y.; Ma, Y.; Zhao, Q.; Ren, Z.; Li, Y.; Hou, T.; Peng, H. New Use for an Old Drug: Inhibiting ABCG2 with Sorafenib Molecular Cancer Therapeutics; 2012; 11, 1693-1702. DOI:10.1158/1535-7163.MCT-12-0215
  • Malle, E.; Furtmüller P. G.; Sattler, W.; Obinger C. Myeloperoxidase: a target for new drug development? British Journal of Pharmacology; 2007; 152, 838-854. DOI:10.1038/sj.bjp.0707358
  • Barreca, M. L.; De Luca, L.; Iraci, N.; Rao, A.; Ferro, S.; Maga, G.; Chimirri, A; Structure-Based Pharmacophore Identification of New Chemical Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors J. Chem. Inf. Model;2007; 47(2); 557-562. DOI: 10.1021/ci600320q
  • Steindl, T. M; Schuster, D.; Wolber, G.; Laggner, C.; Langer, T.; High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening J. Comput. Aided Mol. Des.; 2007; 20(12); 703-715. DOI: 10.1007/s10822-006-9066-y
  • Steindl, T. M; Schuster, Laggner, C.; Chuang, K.; Hoffmann, R.; Langer, T.; Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models J. Chem. Inf. Model; 2007; 47(2); 563-571. DOI: 10.1021/ci600321m
  • Schuster, D.; Laggner, C.; Steindl, T. M.; Langer, T.; Development and validation of an in silico P450 profiler based on pharmacophore models Curr. Drug Discov. Technol.; 2006; 3(1); 1-48. DOI: 10.2174/157016306776637609
  • Steindl, T. M; Schuster, D.; Laggner, C.; Langer, T.; Parallel screening: a novel concept in pharmacophore modeling and virtual screening J. Chem. Inf. Model; 2006; 46(5); 2146-2157. DOI: 10.1021/ci6002043
  • Krovat, E. M.; Fruhwirth, K. H.; Langer, T.; Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor Xa J. Chem. Inf. Model; 2005; 45(1); 146-159. DOI: 10.1021/ci049778k

In total, by now almost 4000 publications have used or cited Ligandscout technology in different areas of computer-aided molecular design, starting from hit identification, to hit to lead, and lead optimization up to fragment-based discovery and drug repurposing.

For an up-to-date list of publications, check Google Scholar by clicking here