Inte:Ligand

Inte:Ligand is a software company headquartered in Vienna, Austria. It provides software and services for chemical research, especially in the areas of drug discovery.

Inte:Ligand started in 2003 as a spin-off of the University of Innsbruck and was founded by Prof. Thierry Langer, Dr. Gerhard Wolber and Prof. Hermann Stuppner.

Researchers and scientists at Inte:Ligand have developed technology^[1][2] for 3D pharmacophore development and virtual screening used in early drug development stages to make drug discovery more efficient to prevent failures in clinical trials. Applications include the discovery of new Myeloperoxidase ligands,^[3] HIV reverse transcriptase inhibitors,^[4] applications in anti-viral bio-activity profiling,^[5] the development of models to predict HIV Protease activity,^[6] Cytochrome P450 activity prediction ,^[7] and simulation models for the activity on Factor Xa.^[8]

Science and Technology

• LigandScout, a program to derive structure-focused 3D pharmacophores, molecular 3D alignment and 3D pharmacophore modeling.

Other companies and institutions providing drug discovery software

• Accelrys
• Genedata
• OpenEye Scientific Software
• Chemical Computing Group

External links

• Inte:Ligand official homepage
• A review of LigandScout on macresearch.org
• LigandScout review by Susan Boyd in Chemistry World
• In Silico Tools Streamline Drug Design - Article in Genetic Biotechnology and Engineering News

References

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
3. ^ 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
4. ^ 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
5. ^ 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
6. ^ 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
7. ^ 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.
8. ^ 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