Download Structure-based Drug Design and Biologics/Protein Modeling

Structure-based Drug Design and Biologics/Protein Modeling Workshop
October 30, 2013, Hopper Auditorium, 800 West Campus Drive
The Yale Center for Molecular Discovery is hosting two hands-on workshops in protein
modeling and ligand design on October 30 in the Hopper Auditorium on Yale West Campus.
These two workshops will be free to attendees, but since seats are limited pre-registration is
required. Students and faculty may register for either workshop and will need to bring their
own laptops. This workshop is being presented by Chemical Computing Group using the
MOE suite of tools.
Agenda:
8:30-9:00
9:00-9:30
Morning Coffee
A Short Presentation on MOE in Academia
9:30-12:00
Biologics Modeling and Protein Engineering
Antibody modeling / Virtual residue scanning / Building fusion proteins / Loop
grafting and conformational searching
12:00-1:00
Lunch break
1:00-5:00
Structure-Based Drug Design and Ligand Modification
Active site visualization/ Comparing multiple complexes / Ligand optimization in
the pocket
To register: http://www.chemcomp.com/Workshops-2013.htm?register=CONNECTICUT1030
For info about MOE: http://www.chemcomp.com/MOE-Molecular_Operating_Environment.htm
MAP & DIRECTIONS: http://westcampus.yale.edu/visit
Course descriptions:
Biologics Modeling and Protein Engineering
The course covers protein and biologics applications in MOE, including antibody modeling,
creation of fusion proteins and protein engineering. Methods for loop grafting in MOE and
subsequent conformational analysis with Low-Mode MD will be demonstrated. The protein
engineering tools in MOE will be used for homology modeling and affinity maturation of an
antibody-antigen complex.
Structure-based Drug Design and Ligand Modification
This course covers the use of MOE applications for interactive structure-based design. Examples
include active site visualization, protein-ligand contact analysis and 2D interaction diagrams.
Molecular surfaces and properties to help guide the ligand optimization process will also be
demonstrated, along with methods to align and compare protein-ligand complexes. Building
and optimizing a ligand in a pocket is also covered.
Email Petrina at [email protected] for more information.
*Morning coffee, and lunch are complimentary.