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Science & Technology

Current Publications using and describing LigandScout and ilib diverse


The following two 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

If you want to learn more about application examples of 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.
  • 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.
  • 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.
  • Malle, E.; Furtmüller P. G.; Sattler, W.; Obinger C. Myeloperoxidase: a target for new drug development? British Journal of Pharmacology; 2007; 152, 838-854.
  • 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.
  • 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

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ilib diverse

Methodolgy and algorithms are described in the following reference (please use this to cite ilib diverse):

  • G. Wolber and T. Langer. CombiGen: A novel software package for the rapid generation of virtual combinatorial libraries. In H.-D. Höltje and W. Sippl, editors, Rational approaches to drug design, pp 390-399. Prous Science, 2000.

Successful ilib diverse applications

  • Bretonnet, A.-S.; Jochum, A.; Walker, O.; Krimm, I.; Goekjian, P.; Marcillat, O.; Lancelin, J.-M.; NMR Screening Applied to the Fragment-Based Generation of Inhibitors of Creatine Kinase Exploiting a New Interaction Proximate to the ATP Binding SiteJ. Med. Chem.; 2007; 50(8); 1865-1875.
    DOI: 10.1021/jm061460r

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