ChemProt

ChemProt compiles and integrates chemical–protein interaction data and associated disease and clinical-outcome annotations to support analysis of chemical bioactivities, protein networks, and pharmacological effects.

Key Features:

• Extensive Database: Contains over 1.15 million chemical compounds, more than 5.32 million bioactivity measurements, and annotations for 15,290 proteins.
• Integration with Disease and Clinical Data: Links proteins to quality-scored human protein-protein interactions (over half a million interactions) and associates proteins with diseases, pathways, and Gene Ontology (GO) terms via protein complexes.
• Clinical Outcome Associations: Incorporates therapeutic effects and adverse drug reactions to suggest proteins associated with specific clinical outcomes.
• Chemical Structure Fingerprints: Computes chemical structure fingerprints using a similarity ensemble approach to assess chemical similarity.
• Protein Sequence Similarity Search: Provides protein sequence similarity search to evaluate protein promiscuity and support off-target predictions.

Scientific Applications:

• Drug Target Identification: Identify potential therapeutic targets by linking chemical bioactivities and protein associations with diseases.
• Safety Profiling: Assess compound safety by associating compounds with adverse drug reactions and clinical outcomes.
• Pathway Analysis: Explore pathways and Gene Ontology (GO) terms via protein-protein interaction networks to elucidate disease mechanisms.
• Off-target Effect Prediction: Predict off-target effects by evaluating protein promiscuity through sequence similarity and bioactivity profiles.

Methodology:

Integrates multiple chemical-protein interaction resources, links proteins to quality-scored human protein-protein interaction data, computes chemical fingerprints using a similarity ensemble approach, and performs protein sequence similarity searches.