Computational Drug Discovery (3 EC)
This course, developed together with Schering-Plough, hosted by the Radboud University Nijmegen and supported by the Netherlands Bioinformatics Centre, is part of a series of bioinformatics courses offered to advanced students in (bio)chemistry, medical chemistry or related sciences at the University of Nijmegen. The course is targeted at fourth-year university students, PhD students and postdocs, that are interested in the field of computational target and drug discovery. A basic background in bioinformatics or computational chemistry is a prerequisite for attendance.
Computational drug discovery has become a well-established scientific discipline in pharmaceutical research and has created numerous opportunities to speed up and rationalise the drug design and discovery process. Drug discovery is intrinsically multidisciplinary. The miniaturisation and robotisation of chemical and biological experiments have resulted in a huge increase of data volumes. Today, in silico drug hunters have to bridge several disciplines ranging from molecular biology to chemistry and physics in order to translate these huge amounts of structural and sequence information from protein targets, ligands and their complexes, into useful knowledge. The scientific discipline of drug discovery informatics covers an increasingly large number of subjects, including micro array analysis, statistical analysis of large datasets, computational genomics, molecular modelling, 3D-QSAR, quantum chemistry, pharmacophore and target based molecular design.
The course covers some of the recent advances in drug discovery informatics, with a focus on the application of e-science to real life problems. Scientists from Schering-Plough will give lectures on real-life-examples and describe amongst others; the process of in silico gene hunting, virtual molecular screening and structure-based drug design. They will also introduce and discuss tools and scientific concepts that are part of the modern genomics-based drug discovery pipeline from target discovery & validation to lead discovery and optimisation. CMBI lectures will explain underlying expertise and techniques. The practical component of the course will provide participants the opportunity to work with the different in silico tools and databases available to the in silico drug hunter such as DNA micro array analysis techniques, 3D protein-ligand modelling, virtual docking, molecular superposition techniques.
You can expect lectures and practicals on the following topics:
- Introduction to Computational Drug Discovery.
- The Use of Microarrays in the Target Discovery Process.
- Pattern Recognition and Other Statistical Techniques for Microarray Analysis.
- Comparative Genomics and Target Discovery.
- Comparative Protein Modelling.
- Sequence Retrieval, Analysis and Alignment Techniques.
- Computational Medicinal Chemistry; Molecular Descriptors & Library Design.
- The Application of Computational Drug Design to Real Life Problems.
- Molecular Docking and Virtual Screening.
- Advanced 3D Database Searches and Scaffold Hopping.
- QSAR and COMFA methods.
- In Silico ADME-Tox in Drug Design.
- Structure Based Drug Design Techniques.
- Molecular Dynamics Computer Simulation, Techniques and Application.
- QM/MM in Drug Design.
Prof.dr. J. de Vlieg
Dr G. Schaftenaar (G.Schaftenaar@cmbi.ru.nl), dr. S. Nabuurs
3 EC (including passing the exam)
The course can be extended to 4 EC by writing an essay on a topic related to the course.
Each year in June/July
Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen (Huygens building)
Free of charge for graduate students. For all other participants there is a course fee of € 100 (this includes all the course material but not lodging and travel expenses).
More information and registration