ZINCPharmer

ZINCPharmer enables pharmacophore-based searches of the monthly-updated ZINC database to identify purchasable compounds matching spatial pharmacophoric criteria for drug discovery.

Key Features:

• Pharmer pharmacophore search: Uses Pharmer pharmacophore search technology to identify compounds matching specified spatial arrangements of pharmacophoric features.
• Pharmacophore definition integration: Supports import of pharmacophore definitions from LigandScout and MOE and can identify pharmacophore features directly from user-provided molecular structures.
• Database scale and currency: Searches a ZINC collection of 18.3 million purchasable compounds and 176 million conformers and incorporates monthly updates to the ZINC database.
• High-throughput performance: Performs high-throughput searches across the dataset, typically completing searches in under a minute.

Scientific Applications:

• Pharmacophore-based virtual screening: Identifies compounds from ZINC that match pharmacophore queries for downstream experimental or computational evaluation.
• Pharmacophore hypothesis generation and refinement: Enables construction and refinement of pharmacophore hypotheses directly from molecular structures.
• Lead identification and optimization: Supports identification of potential lead compounds and aids stages of lead optimization and validation within drug discovery workflows.

Methodology:

Performs high-throughput pharmacophore searches using Pharmer against the ZINC database (18.3M compounds, 176M conformers), supports import of LigandScout and MOE pharmacophore definitions, and derives pharmacophore features from supplied molecular structures.