Name: Drug Discovery
Author: beita6969

Drug Discovery

Supports drug discovery workflows including target identification, virtual screening, ADMET prediction, lead optimization, pharmacokinetics modeling, and drug repurposing analyses; trigger when users discuss drug targets, compound libraries, medicinal chemistry, or pharmaceutical development.

beita6969583 estrellas12 mar 2026

Ocupación
Categorías: Química Computacional

When to Trigger

Activate this skill when the user mentions:

Drug target identification, druggability assessment
Virtual screening, molecular docking, pharmacophore
ADMET (absorption, distribution, metabolism, excretion, toxicity)
Lead optimization, SAR (structure-activity relationship)
Pharmacokinetics (PK), pharmacodynamics (PD), PK/PD modeling
Drug repurposing, off-label, drug-disease associations
SMILES, InChI, compound libraries, chemical fingerprints
IC50, EC50, Ki, dose-response curves

Step-by-Step Methodology

Target identification and validation - Identify therapeutic target from literature, GWAS hits, or omics data. Assess druggability using Open Targets, DGIdb, or structural pocket analysis. Confirm target-disease association strength.
Compound sourcing - Search ChEMBL, PubChem, ZINC, or DrugBank for known active compounds. For novel scaffolds, consider de novo design tools (REINVENT, MolGPT).
Virtual screening - Structure-based: dock compound library against target (AutoDock Vina, Glide). Ligand-based: use pharmacophore models or molecular fingerprint similarity. Filter by drug-likeness (Lipinski Ro5, Veber rules).

When to Trigger

Activate this skill when the user mentions:

Drug target identification, druggability assessment
Virtual screening, molecular docking, pharmacophore
ADMET (absorption, distribution, metabolism, excretion, toxicity)
Lead optimization, SAR (structure-activity relationship)
Pharmacokinetics (PK), pharmacodynamics (PD), PK/PD modeling
Drug repurposing, off-label, drug-disease associations
SMILES, InChI, compound libraries, chemical fingerprints
IC50, EC50, Ki, dose-response curves

Step-by-Step Methodology

Target identification and validation - Identify therapeutic target from literature, GWAS hits, or omics data. Assess druggability using Open Targets, DGIdb, or structural pocket analysis. Confirm target-disease association strength.
Compound sourcing - Search ChEMBL, PubChem, ZINC, or DrugBank for known active compounds. For novel scaffolds, consider de novo design tools (REINVENT, MolGPT).
Virtual screening - Structure-based: dock compound library against target (AutoDock Vina, Glide). Ligand-based: use pharmacophore models or molecular fingerprint similarity. Filter by drug-likeness (Lipinski Ro5, Veber rules).

Drug Discovery

When to Trigger

Step-by-Step Methodology

Drug Discovery

When to Trigger

Step-by-Step Methodology

Key Databases and Tools

Output Format

Quality Checklist

Healthcare Cdss Patterns

Drug Discovery

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