February 08, 2018
Messeplatz 12, Basel, CH-4058, Switzerland
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.
Cheminformatics and QSAR
The course will introduce cheminformatics applications using the MOE software. The topics covered include MOE
database manipulation, importing/exporting data to various formats (SDF, SMILES), molecular descriptor calculation,
data analysis and visualization, QSAR and binary-QSAR modeling, fingerprint-based similarity searching, clustering,
diverse subset selection and consensus modeling.
For questions, please contact:
Senior Marketing Manager