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pose-validation

separate

Validates docked / generated protein-ligand poses using PoseBusters physical-validity tests, strain energy quantification, geometric checks (planarity, vdW overlap, bond/angle distortion), and pose-energy reasonableness. Use when QC-ing docking results, comparing classical vs ML docking outputs, or filtering pose lists before SAR analysis.

When to use

• QC-ing docking results
• comparing classical vs ML docking outputs
• filtering pose lists before SAR analysis
• validating docked or AI-generated protein-ligand poses
• self-docking validation
• cross-docking validation
• virtual screening top hits filtering
• production FEP setup inspection

When not to use

• virtual screening
• ML docking rescoring

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