domains / families / science / adme-property-predictor

adme-property-predictor

combined

Predict ADME (Absorption, Distribution, Metabolism, Excretion) properties Analyze data with `adme-property-predictor` using a reproducible workflow, explicit validation, and structured outputs for review-ready interpretation.

When to use

• Screening compound libraries for drug-like properties in early discovery
• Prioritizing lead compounds for advancement based on predicted PK
• Identifying ADME liabilities requiring structural optimization
• Comparing analogs to select candidates with optimal ADME profiles
• Filtering virtual screening hits before synthesis
• Generating ADME data for regulatory pre-submission packages
• Teaching pharmacokinetics and drug design principles
• Exact PK parameters needed for dosing → Use experimental PK studies

When not to use

• **Small Molecules Only**: Models trained on drugs with MW 100-800 Da; unreliable for larger compounds
• **pH 7.4 Assumption**: Most models predict properties at physiological pH
• **Human-Specific**: Predictions for human PK; animal models may differ
• **Healthy Subject Assumption**: Does not account for disease states, drug interactions
• **Single Compound**: Does not predict formulation effects, salt form impact
• **Static Models**: Do not account for induction, inhibition, or time-dependent changes
• **Training Set Bias**: Underperforms for novel scaffolds not in training data
• **Qualitative Only**: For Go/No-Go decisions; not for precise quantitative predictions

Skill page

Conflict

Both copies describe the same ADME prediction skill and share the Overview, Integration, and Absorption sections. However, the LeoYeAI copy contains material steps and constraints the aipoch copy lacks, specifically a detailed 'When to Use' section with explicit do-not-use cases (biologics, prodrugs, clinical dosing), a 'Common Issues and Solutions' troubleshooting section, and a 'Distribution' section with specific property tables and best practices. The aipoch copy contains a generic 'Workflow' and 'Audit-Ready Commands' section that the LeoYeAI copy does not. Because the LeoYeAI copy is a more complete and specific version of the domain logic, but the aipoch copy provides a different structural wrapper (audit commands), they are not identical reproductions. The LeoYeAI copy is the 'authentic' domain procedure, but the aipoch copy's specific audit commands are a distinct procedural element. Given the instruction to 'combine' when copies overlap but each has material steps the others lack, and the aipoch copy's 'Audit-Ready Commands' are not in the LeoYeAI copy, I will mark as combine to ensure the audit steps are preserved in the combined instruction, although the LeoYeAI copy is the primary source of the scientific logic.