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Benchmarks
Macrocycle Generation on Protein-conditioned macrocycles
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71.2
Diversity
MACROGUIDE
62.256
64.578
66.9
69.222
Feb 16, 2026
Diversity
Novelty
Uniqueness
PoseBusters (All Tests)
PoseBusters (Ligand)
Bond Length Deviation Score
Bond Angle Deviation Score
Internal Steric Clash Score
Aromatic Ring Flatness Score
Non-Aromatic Ring Flatness Score
Double Bond Flatness Score
Internal Energy Score
PoseBusters (Protein Interaction)
Max Distance to Protein Score
Min Distance to Protein Score
Volume Overlap with Protein Score
Pharmacophore Satisfaction
Lipinski Rule Compliance (Macrocycle)
Updated 4d ago
Evaluation Results
Method
Method
Links
Diversity
Novelty
Uniqueness
PoseBusters (All Tests)
PoseBusters (Ligand)
Bond Length Deviation Score
Bond Angle Deviation Score
Internal Steric Clash Score
Aromatic Ring Flatness Score
Non-Aromatic Ring Flatness Score
Double Bond Flatness Score
Internal Energy Score
PoseBusters (Protein Interaction)
Max Distance to Protein Score
Min Distance to Protein Score
Volume Overlap with Protein Score
Pharmacophore Satisfaction
Lipinski Rule Compliance (Macrocycle)
MACROGUIDE
Guidance=Topological
2026.02
71.2
100
100
57.5
62.6
86
88.8
85.4
99.2
99.9
99.3
92.1
91.1
100
90.7
100
78.9
63.8
MolSnapper
Guidance=None
2026.02
62.6
100
100
44
53.9
84.4
91.3
86.2
99.6
99.3
98
81.8
80.6
100
80.6
100
76.9
55.1
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