SApredictor

SApredictor identifies and catalogs structural alerts (SAs) to screen and interpret chemical toxicity by detecting substructures associated with toxicological endpoints.

Key Features:

• Structural Alerts Database: A comprehensive database of structural alerts (SAs) representing chemical substructures associated with toxicological properties.
• Interpretable, rule-based screening: Uses SA-based screening to provide interpretable assessments and to address limitations of black-box machine learning.
• Substructure identification and visualization: Identifies and visually highlights key molecular substructures responsible for predicted toxicity.
• Support for structural optimization: Highlights alerts to guide medicinal chemistry modifications aimed at reducing toxicity while retaining desired properties.
• Rapid and accurate evaluation: Enables rapid screening and evaluation of compounds against known structural alerts.

Scientific Applications:

• Toxicity Prediction: Estimating potential toxicity endpoints in new or existing compounds by mapping SAs to known hazards.
• Drug Design: Informing medicinal chemistry optimization by identifying and mitigating toxic substructures in drug candidates.
• Chemical Safety Assessment: Supporting safety evaluations and regulatory hazard assessment through interpretable SA-based evidence.

Methodology:

Collecting, storing, and utilizing structural alerts by identifying critical substructures and performing targeted SA-based screenings with integrated visualization of alerts.