Computational discovery has become a well-established scientific discipline in pharmaceutical and food research and has created numerous opportunities to speed up and rationalize the compound design and discovery process. Compound discovery is intrinsically multidisciplinary. The miniaturization and robotisation of chemical and biological experiments have resulted in a huge increase of data volumes. Today, in silico chemists 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 compound discovery informatics covers an increasingly large number of subjects, including molecular modelling, 3D-QSAR, pharmacophore and target based molecular design. The course covers some of the recent advances in discovery informatics, with a focus on the application of e-science to real life problems.
Date: June 16-27, 2014
Target audience: Advanced students in (bio)chemistry, medical chemistry or related sciences.
Program: Scientists from academia and industry will give lectures on real-life-examples and describe amongst others the process of in silico gene hunting, virtual molecular screening and structure-based design. They will also introduce and discuss tools and scientific concepts that are part of the modern drug, food supplement and ingredient discovery pipeline from target discovery & validation to lead discovery and optimization. CMBI lecturers 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 chemist such as 3D protein-ligand modelling, virtual docking, and molecular superposition techniques.
- Introduction to Computational Discovery & Design.
- 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.
- Structure Based Drug Design Techniques.