HybridMolDB

HybridMolDB catalogs hybrid molecules and provides curated structural, design protocol, pharmacological, physicochemical, and target annotations to support chemical biology and drug discovery.

Key Features:

• Manually Curated Data: Manually annotated entries describe known hybrid molecules with curated experimental information.
• Comprehensive Structural and Protocol Repository: Detailed chemical structures and manually annotated design protocols are provided for each hybrid molecule.
• Pharmacological and Physicochemical Data: Entries include pharmacological profiles, ligand efficiency metrics, drug-likeness scores, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics.
• Target Profiling: Annotations link hybrid molecules to biological targets to enable target-focused research.
• Versatile Query Capabilities: Search functionalities include text searches, protein sequence queries, chemical structure similarity assessments, and property range filters.

Scientific Applications:

• Chemical Biology Research: Enables analysis of hybrid molecule structures and design strategies for mechanistic studies.
• Drug Discovery and Lead Optimization: Supports selection and optimization of hybrid scaffolds using pharmacological, ligand efficiency, drug-likeness, and ADMET data.
• Target Identification and Validation: Facilitates linking hybrid molecules to biological targets for target profiling and validation studies.

Methodology:

Systematic data collection and manual curation of known hybrid molecules with annotation of chemical structures, design protocols, pharmacological profiles, ligand efficiency metrics, drug-likeness scores, and ADMET characteristics.