ToxPredict-v2: Multi-Endpoint Toxicity Prediction

ToxPredict-v2 is a 280M parameter model for multi-endpoint toxicity prediction. Given a SMILES string, it returns per-endpoint risk scores across hepatotoxicity, cardiotoxicity, mutagenicity, and acute toxicity, with an overall verdict.

At a glance

Field	Value
Category	Drug Discovery
Parameters	280M
Version	v2.3
Endpoint	`POST /v1/models/toxpredict-v2/predict`
Typical latency	Under 500 ms per compound

Install

pip install bunker-fold

See Installation for full setup, including uv and poetry.

When to use

Screen a compound library before wet-lab assays.
Filter MolGen-7 candidates before synthesis.
Prioritize a hit series by predicted safety profile.

Example

curl -X POST https://api.bunkerbio.com/v1/models/toxpredict-v2/predict \
  -H "Authorization: Bearer $BUNKER_API_KEY" \
  -H "Content-Type: application/json" \
  -d '{
    "smiles": "CC(=O)NC1=CC=C(O)C=C1",
    "name": "Acetaminophen",
    "endpoints": ["hERG", "DILI", "AMES", "LD50"]
  }'

import requests, os

r = requests.post(
    "https://api.bunkerbio.com/v1/models/toxpredict-v2/predict",
    headers={"Authorization": f"Bearer {os.environ['BUNKER_API_KEY']}"},
    json={
        "smiles": "CC(=O)NC1=CC=C(O)C=C1",
        "name": "Acetaminophen",
        "endpoints": ["hERG", "DILI", "AMES", "LD50"],
    },
)
print(r.json())

Response

{
  "hERG_block": {"score": 0.03, "risk": "low"},
  "DILI_risk": {"score": 0.61, "risk": "moderate"},
  "AMES_mutagen": {"result": "negative"},
  "LD50_oral_mg_per_kg": 2400,
  "overall": "CAUTION",
  "flags": ["hepatotoxicity"]
}

Parameters

string

required

SMILES representation of the compound.

string

Optional human-readable name for the compound. Echoed in the response.

string[]

Endpoints to evaluate. Defaults to all supported endpoints. Valid values: hERG, DILI, AMES, LD50, cardiotox, nephrotox.

Response fields

object

Cardiotoxicity risk from hERG channel binding. Contains a score between 0 and 1 and a categorical risk (low, moderate, high).

object

Drug-induced liver injury risk with score and risk fields.

object

Bacterial mutagenicity result (positive or negative).

number

Predicted oral LD50 in milligrams per kilogram.

string

Overall verdict: CLEAR, CAUTION, or AVOID.

string[]

Human-readable flags for individual concerns raised across endpoints.

Get Started

Models

API Reference

Installation

ToxPredict-v2: Multi-Endpoint Toxicity Prediction

At a glance

Install

When to use

Example

Parameters

Response fields