Comprehensive Benchmark Datasets and High-Throughput Virtual Screening Libraries for Acute Oral Toxicity Prediction Across Ten Privileged Drug Scaffolds

Subset B (Pyridine and Piperidine Scaffolds): Contains 373 dual-species (rat/mouse) modeling data and an external screening library of ~13,000 compounds. 3. Subset C (Pyrazole and Pyrrolidine Scaffolds): Comprises 552 experimentally curated modeling molecules and a vast external set of ~18,000 compounds evaluated via intelligent physical mechanism analysis (ARKA-RASTR). All true external compounds were retrieved from the PubChem database, strictly lack experimental toxicity values, and were subjected to rigorous Applicability Domain (AD) and Predictive Reliability Indicator (PRI) evaluations.

This dataset provides a robust benchmark for developing in silico toxicity models and offers prioritized lists of potentially low-toxicity drug leads for pharmaceutical risk assessment.