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Primary reference describing methods and algorithms

  1. 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
  2. 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


  1. 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; 53, 1043-1056.
  2. 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; 54, 1747-1757.
  3. 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.
  4. Malle, E.; Furtmüller P. G.; Sattler, W.; Obinger C. Myeloperoxidase: a target for new drug development? British Journal of Pharmacology; 2007; 152, 838-854.
  5. 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; e-pub ahead of print.
    DOI: 10.1021/ci600320q
  6. 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; e-pub ahead of print.
    DOI: 10.1007/s10822-006-9066-y
  7. 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; e-pub ahead of print.
    DOI: 10.1021/ci600321m
  8. 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.
  9. 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
  10. 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

Short Surveys

  1. Rella, M.; A tool for automated structure-based 3D-pharmacophore generation and its application to virtual screening. Monitor - in silico, Drug Discov Today. 10(5):375. 2005 DOI: 10.1016/S1359-6446(05)03397-0
  2. Dodd J.S.; Digital Briefs Chemical & Engineering News, 83(39), September 26, 2005 [Access via]


  1. 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]
  2. Wolber, G.; Kirchmair H.; Structure-Based 3D Pharmacophores: An Alternative to Docking? Presentation at the 7th International Conference on Chemical Structures in Noordwijkerhout, 2005
    Presentation as PDF file [2.8 MB]
  3. Wolber, G., Langer T.; Automated Structure-Based Pharmacophore Model Generation, Presentation at the ACS Spring Meeting in San Diego, 2005
    Presentation slides in PDF format [1.1MB]

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