ToxiPred Drug-Toxicity Atlas
v1.0 · pathway-bottleneck ensemble · 0 compounds · 24 tissue lineages

Multi-tissue drug toxicity prediction with mechanism decomposition.

ToxiPred returns per-tissue cellular Drug Sensitivity Scores (DSS) and decomposes each prediction into pathway-level Hadamard contributions. Novel chemistry is handled by a five-seed neural ensemble with a Tanimoto similarity indicator.

Example output

A pathway-level read-out for every query.

Each prediction returns per-tissue DSS across 24 lineages, the top-affected tissues, and a ranked mechanism panel - apoptosis, OXPHOS, cholesterol biosynthesis, inflammatory response, and ~1,400 other pathways scored from the bottleneck ensemble.

  • Apoptotic - BH3-only proteins, p53, intrinsic cell death
  • Lipid / Sterol - cholesterol biosynthesis, fatty-acid metabolism
  • Stress / UPR - protein secretion, ROS, inflammatory response
  • Cell-cycle / DNA-repair - G2M, MYC targets, ATAD5, DSB-repair

Sertraline

tetralin SSRI
DSSmax8.20
DSSmean6.52
DSSmedian6.11
Skin7.50
Lymphoid7.21
Bowel6.87
Kidney6.78
Predicted mechanism Lipid/Sterol
R:CHOLESTEROL BIOSYNTHESIS
R:ACTIVATION OF BH3 ONLY PROTEINS
INFLAMMATORY RESPONSE

Pipeline

  1. 01

    Resolve

    Canonical SMILES match against the indexed compound atlas.

  2. 02

    Predict

    Exact match returns measured DSS. Novel chemistry passes through the five-seed bottleneck ensemble.

  3. 03

    Decompose

    Hadamard pathway contributions are scored and gated by the toxicity band (DSSmean > 5.0).

  4. 04

    Report

    Per-tissue DSS, top-3 mechanisms, dominant family.