BASEL | October 25, 2023 | Hyperion Hotel Messeplatz 12, Basel, CH-4058, SwitzerlandMAP
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The course describes advanced SBDD workflows in drug discovery projects and encompasses a range of topics from pharmacophore query generation to protein-ligand interaction fingerprints. More specifically, the course will cover the application of pharmacophores in the context of protein-ligand docking, scaffold replacement and R-group screening. A method for querying a 3D project database will also be presented along with the generation and analysis of protein- ligand interaction fingerprints (PLIF).
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.