Crystallography, Computational Modeling and Simulation in Structure Based Drug Discovery
Select Biosciences held a two-day workshop on January 21-22, 2008 at the Wyndham Hotel in Palm Springs, CA, entitled “Crystallography, Computational Modeling and Simulation in Structure Based Drug Discovery”.
This course was held prior to Virtual Discovery and Advances in Protein Crystallography.
Course Tutors
Dr. Bernhard Rupp, founder and president of q.e.d. life science discoveries, and Professor Katherine Kantardjieff, Director of the W.M. Keck Foundation Center for Molecular Structure at California State University Fullerton.
Who Should Attend?
This course will be suitable for executives, scientists, and technicians in the field of biological sciences and drug discovery, who wish to expand their knowledge in the rapidly advancing fields of high throughput drug target crystallography and computational biochemistry. The course is designed for 1) those who are considering to use crystallography and/or computation as tools in their research and wish an overview of the technique, 2) researchers already familiar with crystallography and virtual drug discovery tools, who wish to learn more about cutting edge developments, 3) experimentalists who use crystallographic information, who wish to learn more about computational modeling and simulation in drug discovery. Familiarity with the basic concepts of protein structure will help in following the course material.
The crystallography portion of the course includes protein crystallization demonstrations, actual structure determination using multiple anomalous diffraction methods and molecular replacement, model building and refinement, and structure validation, analysis and interpretation. The computational modeling and simulation portion of the course includes overviews of homology modeling, virtual screening, protein-protein docking, and hybrid quantum mechanical dynamical methods, as well as demonstrations and discussion of case studies.
Length of Course
09.00 - 17.00 on Monday, January 21 2008,
09:00 - 17:00 on Tuesday, January 22, 2008
Participants with specific interests can choose to attend either the first day primarily dealing with Crystallography or the second day dealing with Computational Modeling and Simulation in Structure Based Drug Discovery
Upon completing this course, participants will:
1. Obtain an overview of the strengths and limitations of drug target crystallography.
2. Understand the role and contributions of crystallography in the field of drug discovery.
Understand and appreciate computational modeling and simulation as tools of the X-ray crystallographer and experimentalist.
3. Understand fundamentals of crystallization and crystallographic techniques.
4. Be able to assess quality and validity of protein drug target structures.
5. Analyze and use crystal structures for drug discovery.
i. Predict binding pockets and interaction sites.
ii. Identify drug receptor interactions by virtual ligand screening
iii. Use cheminformatics and QSAR to identify new drug leads
iv. Understand methods of molecular docking and virtual drug library screening
v. Understand methods for calculating reaction trajectories and energies of reaction