Pharmacophore Modeling / Docking / Fragment-Based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints (PLIF)

This workshop explores advanced structure-based drug design (SBDD) workflows used in drug discovery projects. Participants will learn about key topics, including pharmacophore query generation, protein-ligand docking, scaffold replacement, and R-group screening. The session will cover the application of pharmacophore searching in drug design, as well as methods for querying 3D project databases. Additionally, participants will generate and analyze protein-ligand interaction fingerprints (PLIF) to support their design strategies.

Virtual screening compound libraries / Descriptors / Molecular Fingerprints / QSPR modeling / Database filtering / Pharmacophore modeling / Pharmacophore-guided docking / Template-based docking / Compound design

This workshop explores the suite of MOE applications for small-molecule virtual screening. Participants will learn to prepare small-molecule databases for screening, filter databases using substructure matching and property values, and build QSAR/QSPR models and fingerprint similarity models as screening filters. The session will cover creating and searching pharmacophore queries and performing small-molecule docking. A complete virtual screening workflow will be presented, including the creation of de novo structures using MOE’s Scaffold Replacement and Medchem transformation tools.