MOE databases / Calculated Descriptors / Fingerprints / QSAR Modeling / Binary QSAR / Similarity Searching / Consensus Modeling

The course will introduce the cheminformatics applications included in MOE, based within its Database Viewer (DBV). Using a dataset of logBB (blood-brain barrier permeation) values, we will import/export data from/to various formats (SDF, SMILES etc.), calculate molecular descriptors, analyse and visualize data, and create QSAR and binary-QSAR models. We will then perform fingerprint-based similarity searching, clustering, diverse subset selection and consensus modeling.