MOE Workshop Series

North America

SAN DIEGO Area
September 13, 2017

Location: Sheraton La Jolla Hotel
3299 Holiday Court, San Diego, CA, 92037, United States
MAP
Complimentary continental breakfast and lunch will be provided.

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 Ligand-Based Drug Design and SAR Analysis
The course covers essential in silico methods needed for guiding drug discovery projects in the absence of a protein structure. Analysis of SAR through R-group profiling and matched molecular pairs (MMP) analysis using MOEsaic to determine relationships among a chemical series are examined. Molecular descriptor calculations and their application for determining property correlations along with diversity analysis are described. Molecular alignments and conformational analyses of a congeneric series are explored to assess the impact of ligand substituents. An approach for developing pharmacophore queries is discussed. Management and manipulation of MOE databases are also covered.

 Fragment-Based Drug Design
The course will focus on fragment-based drug design tools in MOE. 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