target-based-lead-design

What problem does it solve?

Generate diverse lead compounds for a protein target through structure-based drug design, automating target identification, pocket preparation, de novo generation, docking, ADMET screening, and diversity selection with regeneration loops when criteria are not met.

Core Features & Use Cases

• End-to-end lead design for protein targets using MolCraft
• Multi-criteria filtering (docking, QED, Lipinski, ADMET, diversity)
• Regeneration and criterion-relaxation strategies for iterative optimization
• Visualization and report generation for selected leads

Quick Start

Provide a target PDB ID or disease name and run the workflow to generate dozens of candidate leads, filter by criteria, and inspect the generated report.