The SeeSAR workshop to rule them all: in this extended session, we dive deep into the drug-design dashboard features and examine them functionality by functionality. Each SeeSAR mode is discussed in detail, and hidden gems are uncovered.
This is arguably the most holistic introduction to SeeSAR, going far beyond a simple live demo and offering relevant scientific aspects and helpful guidance.
The workshop is aimed at all medicinal and computational chemists, as well as drug-discovery enthusiasts looking for new tools and ways to boost their day-to-day efficiency.
Successful participation can be confirmed with a BioSolveIT certificate upon request.
Please note: due to the scope of the content, this workshop is scheduled for 2.5 to 3 hours.
Workshop Content
- Protein Mode: structure and ligand preparation, binding site alignment, introduction to affinity prediction with HYDE, visualization, molecular torsions
- Binding Site Mode: binding site detection and extension, handling of water molecules and co-crystallized artifacts
- Protein Editor: mining for topologically similar binding sites, energy minimization
- Analyzer: filtering, HYDE performance check, ADME property prediction, fishnet visualization
- Molecule Editor: molecule editing, template-based assessment
- Inspirator: compound ideation, scaffold replacement (ReCore), fragment merging, fragment growing/site replacement (FastGrow), analoging (MedChemesis)
- Docking Mode: pharmacophore constraints, HPC, standard/template/covalent docking
- Space Docking Mode: Chemical Space Docking® workflow
- Similarity Scanner: 3D feature and shape-based molecule alignment
- SeeSAR operations: image and 3D model export, measurements, color blindness support
