Drug-Target Explorer

Drug-Target Explorer facilitates exploration of chemical space and compound–target relationships to support identification and characterization of compounds with polypharmacologic profiles in drug discovery.

Key Features:

• Database Querying: Queries a database of experimentally-derived and curated compound–target interactions to identify structurally similar molecules and their associated targets.
• Network-Based Visualizations: Generates network-based visualizations that map the interaction space between compounds and targets to contextualize screening data.
• Integration with Public HTS Datasets: Compares compounds and interactions to publicly-available in vitro high-throughput screening (HTS) datasets.
• Target-Based Molecule Identification: Identifies molecules by querying specific targets or sets of targets.

Scientific Applications:

• Target Discovery: Facilitates identification of novel target–compound interactions.
• Structure-Activity Relationship (SAR) Studies: Supports SAR analysis by relating structural variation to target interaction profiles.
• Lead Compound Identification: Assists in prioritizing lead compounds based on compound–target interaction data and HTS comparisons.

Methodology:

Performs database queries of experimentally-derived and curated compound–target interactions, generates network-based visualizations, compares results to publicly-available in vitro HTS datasets, and performs target-based molecule queries.