MMsINC

MMsINC provides a curated, non-redundant database of richly annotated chemical structures and computational molecular analyses to support chemoinformatics and virtual screening.

Key Features:

• Curated non-redundant chemical structures: A collection of unique chemical structures curated to remove redundancy.
• Rich biomedical annotations: Each entry is annotated with biomedically relevant information.
• Ionization and tautomerization analysis: Computational evaluation of ionization and tautomerization states for molecules.
• In silico molecular property predictions: Prediction of 24 specified molecular properties for each structure.
• Substructure query support: Enables queries to identify specific molecular fragments by substructure.
• Molecular scissoring query: Supports 'molecular scissoring' queries to search based on structural modifications.
• Database cross-references: Cross-references entries with PubChem, Protein Data Bank (PDB), the Food and Drug Administration (FDA) database of approved drugs, and ZINC.
• Virtual screening input: Provides datasets formatted to serve as input for virtual screening workflows.

Scientific Applications:

• Virtual screening: Serves as an input source for virtual screening campaigns in drug discovery.
• Chemoinformatics research: Supports computational analyses and dataset generation for chemoinformatics studies.
• Medicinal chemistry and drug discovery: Facilitates identification and optimization of chemical leads through annotated structures and property predictions.
• Structure–activity and modification analysis: Enables substructure and structural-modification searches to investigate structure–activity relationships and design changes.
• Molecular behavior prediction: Uses ionization and tautomerization analyses plus property predictions to assess molecular behavior in biological contexts.

Methodology:

Curated non-redundant chemical structures with rich annotations; computational analyses of ionization and tautomerization; in silico prediction of 24 molecular properties; support for substructure and 'molecular scissoring' queries; cross-referencing with PubChem, Protein Data Bank (PDB), the Food and Drug Administration (FDA) database of approved drugs, and ZINC.