MOE Workshop Series

North America

WEST HAVEN Area
January 16, 2018

Location: Yale University
100 West Campus Drive, West Haven, CT, 06477, United States
MAP
Complimentary continental breakfast and lunch will be provided. Please note that laptops will NOT be provided.

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 Peptide Modeling, Conformational Searching and Docking
The course covers methods for analyzing and optimizing peptide-protein interactions in the active site. Topics related to peptide-protein structure preparation, peptide sequence optimization using natural and non-natural acids and conformational analysis will be discussed. Peptide-protein docking and protein-ligand interactions to analyze contact points will be described. The course will also cover advanced conformational searching using distance restraints.

 Small Molecule Virtual Screening
The course covers the suite of MOE applications which can be applied to small-molecule virtual screening. Topics include the preparation of small molecule databases for virtual screening, filtering databases based on substructure matching and property values, building QSAR/QSPR models and fingerprint similarity models as database filters, pharmacophore query creation and searching, and small-molecule docking. These tools are used in conjunction to present a complete virtual screening workflow. The creation of de novo structures using the MOE Scaffold Replacement and MOE Medchem transformation applications is also covered.


For questions, please contact:
Raul Alvarez
Senior Marketing Manager