HOME- Conferences
- Workshops & Training
- Bursary Award
- Beger, R
- Dudgeon, T
- Fishwick, C
- Gata-Aura, J
- Hardy, B
- Massey, B
- Matta, C
- Mazanetz, M
- Moriaud, F
- Oledzki, P
- Plonka, W
- Potter, N
- Teigen, K
- Uhrig, U
- Wolber, G
- Zamora, I
- 2007 Workshop
- 2006 Workshop
- Program
- Exhibition
- Registration
- Jobs
- Contact
- Schedule
|
|
|
|
|
As one of the founders of Inte:Ligand, Dr. Gerhard Wolber is heading the group for "software, technology and algorithmic science" at Inte:Ligand. After his MSc. degree in applied computer science (application area: computer-aided drug design) he finished his PhD in pharmaceutical chemistry at the University of Innsbruck. Gerhard Wolber developed the two programs "CombiGen" (ilib diverse) and "LigandScout", which are now marketed by Inte:Ligand and form the technical and scientific basis for Inte:Ligand's software and the basis for applied research carried out at Inte:Ligand and the company's customers. Several publications in the field of pharmacophore discovery show success stories in applying these methods.
His research interests include the development of algorithms for drug-receptor interaction, structure- and ligand-based virtual screening, 2D and 3D visualization techniques as well as 3D pharmacophore modeling and its use to solve biological problems.
|
|
Structure-focused pharmacophores for the identification of novel leads
Workshop Instructor: Gerhard Wolber, Inte:Ligand
Virtual screening using 3D pharmacophores has been established as an important and commonly used technique for virtual screening in recent years [1-2]. We demonstrate use and applications for a new software tool (LigandScout) that allows to rapidly and transparently develop high-quality 3D pharmacophore models in a more efficient and intuitive way. Besides the easy and automated creation of pharmacophore models from protein/ligand complexes, LigandScout provides intuitive pharmacophore overlay and interpolation work-flows based on a robust and fast chemical-feature-based alignment algorithm. The underlying methods are scientifically published [3-4] and based on several years of experience in pharmacophore creation, and support for various common pharmacophore formats like the export to Catalyst(tm), MOE(tm) or Phase(tm) allow interoperability to screening platforms from other vendors. The full-featured 3D graphical user interface makes the exploration of the active site and pharmacophore creation within the complex efficient and transparent. Binding site analysis, pharmacophore-based alignment and the creation of shared feature pharmacophores are designed to make LigandScout an essential tool for structure-based drug design in combination with virtual screening. In this half-day workshop we will demonstrate how to derive structure-and ligand-based pharmacophores using the LigandScout modelling environment. The individually developed pharmacophores will be validated against sets of active and inactive molecules for selected targets and subsequently used for virtual screening in larger multi-conformational compound libraries.
References
[1] Langer T., Hoffmann R. D. Pharmacophores and Pharmacophore Searches; VCH/Wiley, Methods and Principles in Medicinal Chemistry, Vol. 32, R. Mannhold, H. Kubinyi, G. Folkers, series editors, ISBN: 3527312501 (2006)
[2] Wolber G., Seidel T., Bendix, F., Langer T. Molecule-pharmacophore superpositioning and pattern matching in computational drug design.Drug Discov Today. 2008 Jan ;13 (1 2):23-9
[3] 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.
[4] 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.
|
|
|
|
|
|
|
|
|
|
|
