MOE Workshop Series

North America

BOSTON Area
February 22, 2017

Location: Le Méridien Cambridge-MIT
20 Sidney Street, Cambridge, MA, 02139, United States
MAP
Complimentary continental breakfast and lunch will be provided.

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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 ligand modification/optimization in the receptor pocket. Conformational searching and analysis of the ligand to assess ligand flexibility will be discussed. A protocol for aligning and superposing protein complexes in the context of protein selectivity will be studied.

 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.


For questions, please contact:
Raul Alvarez
Senior Marketing Manager