pharma-pharmacology-agent
Pharmacology agent for ADME/PK profiling of drug candidates from SMILES. Computes drug-likeness (Lipinski Ro5, Veber rules), QED, SA Score, ADME predictions (BBB permeability, aqueous solubility, GI absorption, CYP3A4 inhibition, P-gp substrate, plasma protein binding), and PAINS alerts. Chains from chemistry-query for SMILES input. Triggers on pharmacology, ADME, PK/PD, drug likeness, Lipinski, absorption, distribution, metabolism, excretion, BBB, solubility, bioavailability, lead optimization, drug profiling.
Install via CLI (Recommended)
clawhub install openclaw/skills/skills/cheminem/pharma-pharmacology-agentWhat This Skill Does
The pharma-pharmacology-agent provides comprehensive predictive profiling for small-molecule drug candidates. By leveraging RDKit for structural analysis and validated heuristic models, this agent transforms a simple SMILES string into a detailed pharmacological report. It computes essential drug-likeness metrics, including Lipinski’s Rule of Five and Veber’s rules, to ensure molecules fall within the drug-like chemical space. Beyond basic descriptors, the agent performs advanced ADME (Absorption, Distribution, Metabolism, Excretion) forecasting—estimating solubility (ESOL), GI absorption potential, blood-brain barrier (BBB) permeability, and risks of CYP3A4 inhibition or P-glycoprotein substrate classification. Additionally, the agent calculates QED (Quantitative Estimate of Drug-likeness) and SA (Synthetic Accessibility) scores while running a PAINS filter to flag potential pan-assay interference compounds, helping users identify problematic structures early in the lead optimization phase.
Installation
To integrate this agent into your local environment, execute the following command in your terminal:
clawhub install openclaw/skills/skills/cheminem/pharma-pharmacology-agent
Ensure your system has the required cheminformatics dependencies installed as per the source repository documentation.
Use Cases
- Lead Optimization: Rapidly screen thousands of compounds to identify those with the best solubility and bioavailability profiles.
- Risk Mitigation: Automatically flag molecules containing PAINS or unfavorable structural alerts before proceeding to costly synthesis.
- Drug Profiling: Generate standardized, automated ADME/PK documentation for internal review or regulatory submission support.
- Virtual Screening: Integrate with chemistry-query agents to form automated chains that filter chemical libraries by pharmacological fitness.
Example Prompts
- "Analyze the following SMILES string and generate a full ADME/PK report: C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)O"
- "Perform a drug-likeness assessment on this molecule and let me know if it has any PAINS alerts: CN1C=NC2=C1C(=O)N(C(=O)N2C)C"
- "Evaluate the BBB permeability and GI absorption risks for this drug candidate: CC(=O)Oc1ccccc1C(=O)O"
Tips & Limitations
- Accuracy: The agent provides predictions based on established heuristics and computational models, not experimental laboratory data. Always validate high-potential hits with wet-lab assays.
- SMILES Validity: Ensure your input SMILES are canonicalized for consistent results across different batches.
- Chain Integration: The output is designed for programmatic chaining. Use the
recommend_nextfield in the JSON response to automate your pipeline toward toxicology or IP-expansion agents. - Performance: For large-scale batch processing, consider queuing your SMILES inputs to manage memory overhead effectively during the descriptor calculation phase.
Metadata
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Find the right skillPaste this into your clawhub.json to enable this plugin.
{
"plugins": {
"official-cheminem-pharma-pharmacology-agent": {
"enabled": true,
"auto_update": true
}
}
}Tags(AI)
Flags: code-execution
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pharmaclaw-pharmacology-agent
Pharmacology agent for ADME/PK profiling of drug candidates from SMILES. Computes drug-likeness (Lipinski Ro5, Veber rules), QED, SA Score, ADME predictions (BBB permeability, aqueous solubility, GI absorption, CYP3A4 inhibition, P-gp substrate, plasma protein binding), and PAINS alerts. Chains from chemistry-query for SMILES input. Triggers on pharmacology, ADME, PK/PD, drug likeness, Lipinski, absorption, distribution, metabolism, excretion, BBB, solubility, bioavailability, lead optimization, drug profiling.