International Chemical Design & Discovery Course

Location:      Radboud University Nijmegen, Huygens building, Nijmegen, The Netherlands

Date:             11-22 June 2018

In all industries with a high technical component, from architecture to car design to washing powder formulation, the utilization of computers to improve quality of work and increase efficiency has been embraced. Computers are now crucial tools in all aspects of chemical design and discovery research with applications across the breadth of the chemical industry. In addition, the way we undertake research is changing as the scale of information generation is now so great that science has to adapt or drown in a data deluge.
This international course on Chemical Design & Discovery includes morning sessions featuring keynote presentations from World renowned experts in conjunction with scientific talks from knowledgeable researchers from academia and industry. In the afternoon hands-on will provide an opportunity to gain practical experience using industry standard software related to the morning's lectures.

Morning lectures

The morning sessions will introduce key concepts related to the use of computers for chemical discovery in the pharmaceutical industry and other life science pursuits and will be of general interest to anybody in these or other chemistry fields.

Afternoon hands-on

The hand-on 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.

Guest lectures

For the third time we were able to invite keynote speakers. As experts in their field of research they will summarize the core message of the course in their presentations. 

Course description

This course, developed together with Schering-Plough/MSD, hosted by the Radboud University Nijmegen 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. 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. 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 and other 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. 


You can expect lectures and practicals on the following topics:

·         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.

Additional Information

Preliminary Program

The course will be held in the Huygens building of the Radboud University Nijmegen the Nijmegen, the Netherlands. 

For more information about the course, please contact 
Dr. Gijs Schaftenaar

Registration: is closed

·         Students of the Radboud University can register via OSIRIS (CMBI101B) 

*) Registration in OSIRIS officially closes at the beginning of the quarter in which the course takes place. However, students can still register via the student service desk.

·         Participants which are not students of the Radboud University can register via email to Dr. Gijs Schaftenaar. Please send information on your background and a short motivation why you are interested in this course. The course is free. You should however pay for travelling and lodging expenses yourself.

Student information: Attending the complete course from 11-22 June and taking part successfully in the group work with final presentation/exam will give right to 3 EC.