April 13, 2017
||Le Méridien Cambridge-MIT|
20 Sidney Street, Cambridge, MA, 02139, United States
|Complimentary continental breakfast and lunch will be provided.|
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.
Protein Alignments, Superpositions, Homology Modeling and Loop Modeling
The course covers protein alignments and homology modeling in MOE. The homology modeling section covers the complete sequence to structure workflow, including template searching, query alignment, adjustment of the alignment between the sequence and the template, homology model building and refinement, along with applications for assessing model quality. Refinement of protein loops and loop conformations using the Loop Modeler and LowModeMD conformational searching will be discussed. Protein contacts will be evaluated after alignment and superposition of protein multimers. A method for superposing proteins that is strictly based on structural motifs will be described.
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