SwissSimilarity

SwissSimilarity performs ligand-based virtual screening of large small-molecule libraries to identify compounds similar to query molecules for computer-aided drug discovery.

Key Features:

• Screening methodologies: Six distinct ligand-based screening methodologies are implemented.
• 2D molecular fingerprints: Uses 2D molecular fingerprints for structural similarity assessments.
• 3D shape similarity (superpositional): Supports superpositional 3D shape similarity calculations.
• 3D shape similarity (fast nonsuperpositional): Supports fast nonsuperpositional 3D shape similarity calculations.
• Compound libraries (real): Screens real compound libraries including drugs, bioactive compounds, and commercially available substances.
• Compound libraries (virtual): Includes an ultra-large collection of 205 million virtual compounds synthesizable from commercially available synthetic reagents.
• Tool integration: Integrates with SwissDock, SwissBioisostere, and SwissTargetPrediction and connects to various established online databases and resources.
• Rapid screening: Enables rapid ligand-based virtual screening of extensive small-molecule libraries.

Scientific Applications:

• Ligand-based virtual screening: Retrieval of compounds similar to query ligands to support identification of potential drug candidates.
• Chemical-space exploration: Exploration and analysis of real and virtual chemical libraries, including synthesizable virtual compounds.
• Integrated workflows: Providing similarity data to support downstream docking with SwissDock, bioisostere analysis with SwissBioisostere, and target prediction with SwissTargetPrediction.

Methodology:

Applies six ligand-based screening methodologies, explicitly including 2D molecular fingerprints and both superpositional and fast nonsuperpositional 3D shape similarity approaches, to screen small-molecule libraries.