MOE Workshop Series

North America

BOSTON area
March 12, 2015

Location: The Harvard Faculty Club
20 Quincy Street, Cambridge, MA, 02138, United States
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 Structure-Based Drug Design and Ligand Modification
The course covers 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 optimisation 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.

 Fragment-Based Ligand Design
The course will focus on fragment-based drug design tools. Combinatorial fragment design and scaffold replacement in the receptor active site will be covered in detail, along with approaches for fragment linking and growing. A method for generating a series of closely related derivatives through medicinal chemistry transformations and the reaction based combinatorial builder will be presented. The use of pharmacophores and 2D/3D descriptors to guide drug design processes will also be discussed.


For questions, please contact:
Raul Alvarez
Senior Marketing Manager