Chemical Checker

Chemical Checker provides harmonized, multi-level bioactivity signatures for approximately 800,000 small molecules to enable comparative analysis across chemical, target, cellular, network, and clinical data.

Key Features:

• Molecule coverage: Contains bioactivity data for approximately 800,000 small molecules.
• Five hierarchical data levels: Organizes information into five levels of complexity spanning chemical properties to clinical outcomes.
• Bioactivity vector format: Represents bioactivity profiles as vectors to encode multi-dimensional signatures for each compound.
• Extended similarity concept: Extends traditional chemical similarity to similarity between bioactivity signatures across compounds.
• Molecular targets and off-targets: Includes annotations for molecular targets and off-target interactions.
• Perturbed biological networks: Captures information on perturbed biological networks associated with compounds.
• Cell-based assays: Integrates gene expression profiling, growth inhibition studies, and morphological assessments from cell-based assays.
• Harmonized datasets: Harmonizes heterogeneous bioactivity measurements into compatible signatures for cross-compound comparison.

Scientific Applications:

• Drug discovery: Supports identification and prioritization of potential therapeutic candidates by comparing multi-level bioactivity signatures.
• Off-target prediction: Enables prediction and analysis of off-target interactions based on bioactivity signature similarity.
• Compound efficacy analysis: Facilitates exploration of compound efficacy across gene expression, growth inhibition, and morphological assays.
• Pharmacology and toxicology research: Supports investigation of molecular interactions and implications for pharmacology and toxicology using integrated bioactivity data.

Methodology:

The Chemical Checker organizes bioactivity data into five hierarchical levels and represents profiles as vectors to harmonize datasets and enable similarity comparisons across bioactivity signatures.