Individual skill
admet-reasoning
Interpretable ADMET analysis with mechanistic reasoning. Maps liabilities to structural causes and biological pathways. Based on CoTox (Park 2025) and DrugR (Liu 2026).
backend/cli/skills/chemistry/admet-reasoning/SKILL.md
Source commit a08e0ad0ad3d6448123039ee4659163eb2e35d99
What was checked
- Matches the observed repository HEAD
- Yes
- Scanner rules are current
- Yes
- Repository scan complete
- No
- Skill scan complete
- No
- Observed behavior
- Network or broad shell
- Last checked
- Nov 2, 2026
These are observations at the recorded commit, not a guarantee of safety. Review the source before running it.
Install this skill
Choose an agent in your Stack or copy a command below. Commands fetch the pinned commit and copy only this skill directory. Existing destinations are refused. Copying a command does not install anything.
An install command is unavailable: current rules, complete repository and skill scans, an eligible behavior level and a permitted license are required.
Repository context
- Repository stars (not skill ratings)
- 4,353
- Repository last updated
- Nov 6, 2026
- License
- Apache-2.0
Observed agent integration: No specific integration evidence. Standard SKILL.md installation does not imply verified compatibility.
- agent Repository topic
- ai Repository topic
- bun Repository topic
- cli Repository topic
- llm Repository topic
- ml Repository topic
- open-source Repository topic
- research Repository topic
- science Repository topic
- ai-agent Repository topic
- drug-discovery Declared skill tag
- admet Declared skill tag
- toxicity Declared skill tag
- interpretation Declared skill tag
- reasoning Declared skill tag
- engineering Derived category
Files and excerpt
File metadata and permitted, redacted excerpts come from the recorded scan. Source links are pinned to that commit.
Browse files
Read excerpt
# ADMET Reasoning
## Overview
Standard ADMET prediction tools output scores (e.g., "hERG = 0.85") without explaining why. This skill adds mechanistic reasoning — mapping each ADMET liability to its structural cause, the biological mechanism it affects, and a suggested structural fix.
Based on:
- **CoTox** (Park et al., 2025): Chain-of-thought toxicity reasoning with structural + biological context improved F1 from 0.37 to 0.66
- **DrugR** (Liu et al., 2026): Explicit liability reasoning before optimization improved scores 18×
## When to Use This Skill
- **After ADMET prediction**: Interpret flagged liabilities with structural explanations
- **Lead optimization planning**: Understand which structural features to modify and why