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.

Scaffold replacement / Medicinal chemistry transformations / Fragment linking / R-group screening / Ligand growing / Pharmacophores / BREED / Fragment databases

This workshop focuses on fragment-based drug design tools in MOE. Participants will explore combinatorial fragment design and scaffold replacement in the receptor active site, along with strategies for fragment linking and growing. The session will also feature methods for generating closely related derivatives using medicinal chemistry transformations and the reaction-based combinatorial builder. Additionally, participants will learn to apply pharmacophores and 2D/3D descriptors to guide drug design processes.