wwLigCSRre

wwLigCSRre performs ligand-based screening using a 3D molecular similarity engine to identify chemically similar compounds and enable scaffold hopping and hit optimization for drug discovery and Structure-Activity Relationship (SAR) studies.

Key Features:

• 3D molecular similarity engine: Uses a 3D molecular similarity engine to compare ligands based on spatial and physicochemical properties.
• Single 3D ligand query: Accepts a single 3D ligand molecule as the query for similarity searches.
• Geometrical and physicochemical integration: Integrates geometrical (spatial) and physicochemical information in similarity assessments.
• Chemically diversified focused libraries: Performs screenings across focused libraries including Kinase, CNS (Central Nervous System), GPCR (G Protein-Coupled Receptors), Ion-channel, Antibacterial, Anticancer, and Analgesic compounds.
• DrugBank and DSSTOX support: Enables screening of DrugBank and DSSTOX/Carcinogenic compounds databases.
• User-defined banks: Supports downloading of user-defined banks for tailored screenings.
• Scaffold hopping and compound family exploration: Facilitates scaffold hopping and the exploration of chemical similarities within compound families.

Scientific Applications:

• Scaffold hopping: Identification of novel compound scaffolds via scaffold hopping based on 3D similarity.
• SAR optimization: Optimization of hit molecules in Structure-Activity Relationship (SAR) projects.
• Focused library virtual screening: Ligand-based virtual screening of focused libraries (Kinase, CNS, GPCR, Ion-channel, Antibacterial, Anticancer, Analgesic) for lead identification.
• Drug discovery and medicinal chemistry: Supporting drug discovery and medicinal chemistry efforts through identification of bioactive analogs.
• Drug repurposing and toxicology: Screening against DrugBank and DSSTOX/Carcinogenic databases for drug repurposing and toxicology research.

Methodology:

Performs a 3D similarity search that integrates geometrical (spatial) and physicochemical information using a single 3D ligand molecule as the query.