How does SILCS work?
SILCS enables computational drug design applications from identifying binding hotspots on protein targets to optimizing lead compounds. An up-front target mapping calculation builds information rich FragMaps that encompass all areas of the protein surface as well as cryptic/transient binding pockets that may be available. FragMaps can be used for HotSpot Identification, Database Screening, Ligand Optimization, Fragment-based Ligand Design, Receptor-based Pharmacophore Generation, Protein-protein interaction predictions, Excipient Design, and more.
How is SILCS different?
SILCS is built on rigorous free energy calculations employing:
- Multiple small molecule probes with diverse functional groups
- Explicit solvent modeling
- Target molecule flexibility
- Advanced sampling methods (GCMC/MD) to identify cryptic pockets