Live Scientific Analysis

Try MultiEndpointTox

Run a complete computational toxicology workflow from a single molecular structure. The platform automatically performs:

  • Seven toxicity endpoint prediction
  • Applicability Domain analysis
  • SHAP explainability
  • SyGMa metabolism prediction
  • CPIC pharmacogenomic assessment
  • Integrated scientific interpretation
  • Publication-ready PDF generation
RDKitSHAPSyGMaCPICOpenToxDockerREST APIOpenAPIPublication ReadyReproducible

Molecule Workspace

Demo Compounds

One click runs the exact real production pipeline end to end — no SMILES entry or configuration required.

Analyze Your Molecule

Waiting for valid molecule…

Analysis Pipeline

SMILES
Descriptor Generation
Prediction Models
Applicability Domain
SHAP Explainability
SyGMa Metabolism
Pharmacogenomic Safety Index (PSI)
Integrated Scientific Assessment
Publication Report

Analysis Configuration

Module readiness could not be checked in advance — running the analysis will still show the real result for each module.

Prediction Engine

Seven toxicity endpoints

Applicability Domain

Reliability assessment

SHAP Explainability

Feature attribution

SyGMa Metabolism

Metabolite prediction

Pharmacogenomic Safety Index (PSI)

CPIC evidence

Publication Report

PDF export

Checking your session…

Results

Publication Report

The completed analysis will include:

  • Executive Summary
  • Predictions
  • Applicability Domain
  • SHAP
  • Metabolism
  • Pharmacogenomics
  • Integrated Assessment
  • References
  • Publication PDF

Scientific Sidebar

Module Status

Live module status could not be checked. The connected API may not support this yet — module readiness will still be reported per-module once you run an analysis.

  • Prediction Unknown
  • Applicability Domain Unknown
  • SHAP Unknown
  • SyGMa Unknown
  • Pharmacogenomic Safety Index (PSI) Unknown
  • Publication Report (PDF) Unknown

Analysis Status

Preparing — waiting to run.

  • Prediction ModelsWaiting
  • Applicability DomainWaiting
  • SHAP ExplainabilityWaiting
  • SyGMa MetabolismWaiting
  • Pharmacogenomic Safety Index (PSI)Waiting
  • Integrated Scientific AssessmentWaiting
  • Publication ReportWaiting

Estimated Runtime

Prediction2–5 sec
SHAP5–10 sec
SyGMa Metabolism5–10 sec
Pharmacogenomic Safety Index (PSI)<2 sec
Publication Report (PDF)~2 sec

Typical analysis: 15–30 sec

Methodology

  • RDKit

    Open-source cheminformatics toolkit — SMILES parsing, descriptor calculation, 2D structure rendering.

  • SHAP

    Game-theoretic feature attribution (Lundberg & Lee, 2017) explaining each prediction's molecular drivers.

  • CPIC

    Clinical Pharmacogenetics Implementation Consortium gene-drug evidence powering the PSI.

  • SyGMa

    Rule-based Phase I/II metabolite prediction (Ridder & Wagener, ChemMedChem 2008).

  • Applicability Domain

    Calibrated-leverage reliability check flagging predictions outside the training distribution.

  • OpenTox

    FAIR computational-toxicology compliance framework this platform aligns with.

Export

Available once an analysis completes.

Copy cURL
curl -X POST "https://api.bionexusdiscovery.com/analyze" \
  -H "Content-Type: application/json" \
  -d '{"smiles": "<SMILES>"}'
Copy Python
import requests

resp = requests.post(
    "https://api.bionexusdiscovery.com/analyze",
    json={"smiles": "<SMILES>"},
)
result = resp.json()

Platform

API
–
Models
–
Backend
Connecting…
SHAP
–
SyGMa
–
PSI
–
Docker
Supported
OpenAPI
Available

Recent Analyses

Coming soon — saved analysis history will appear here once account-linked runs are supported.

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