ProTox-3 outputs & interpretation

ProTox-3 returns per-endpoint toxicity classifications, an LD50 class, and confidence scores — shown as a radar plot and interaction network, exportable as CSV. Use these to triage a screening library, compare analogs during lead optimization, or flag structural alerts before committing to experimental work.

Output formats

Toxicity radar plot:

• Visual summary across all 61 endpoints
• Color-coded risk levels
• Interactive hover for details

Network visualization:

• Toxicity target interaction networks
• Pathway connections and mechanisms
• Structural alert highlighting

CSV export:

• All predictions with confidence scores
• Endpoint names and classifications
• Similar compound information

Interpreting toxicity classes

Acute oral toxicity (LD50 classes):

Binary endpoint predictions:

• Active/Inactive: Classification result
• Probability: 0-1 scale likelihood
• Confidence: Model reliability estimate

Confidence interpretation

⚠︎ The confidence value is not a calibrated probability. No published study relates it to applicability-domain distance or measures whether high-confidence calls are more often correct, so the bands below are a reading convention and not a validated scale. Use the value to order compounds within a single endpoint; do not compare it across endpoints, and do not treat a high value as licence to act without an assay. See translatability.

High relative confidence (>0.8):

• The input sits closer to the chemistry behind that endpoint's model
• Worth looking at first, and worth scheduling the corresponding assay earlier

Medium relative confidence (0.5–0.8):

• Use as supporting information alongside the similar-compound list and structural alerts
• Experimental confirmation still required before any decision

Low relative confidence (<0.5):

• Likely novel chemical space for that model
• Read the call as absent rather than negative

Structural alerts

Toxicophore detection:

• Known toxicity-associated substructures
• Reactive functional groups
• Metabolic activation sites

Similar compound analysis:

• Top similar compounds from training data
• Known toxicity of similar structures
• Structure-activity insights

Canvas Visualization

When a ProTox3 job completes, a result card appears on the canvas.

• Card size: 350×300px
• Border color: Orange (#FF9800)
• Visualization: Toxicity summary with class indicator

Tier 2 Metrics

• Compound count
• Toxicity class (I–VI)
• Predicted LD50 (mg/kg)
• Confidence percentage

Toxicity Class Interpretation

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