FAIRMol

OSA_Lib_227

Pose ID 1477 Compound 172 Pose 1477

DB Docking_panel_21Docking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
T02
Dihydrofolate reductase Homo sapiens
Ligand OSA_Lib_227
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak No SASA yet
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA missing
Strain ΔE
25.3 kcal/mol
Protein clashes
4
Internal clashes
15
Native overlap
contact recall 0.81, Jaccard 0.71, H-bond role recall 0.00
Burial
96%
Reason: 15 internal clashes
4 protein-contact clashes 15 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.632 kcal/mol/HA) ✓ Good fit quality (FQ -6.43) ✗ High strain energy (25.3 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (15) ℹ SASA not computed
Score
-22.768
kcal/mol
LE
-0.632
kcal/mol/HA
Fit Quality
-6.43
FQ (Leeson)
HAC
36
heavy atoms
MW
489
Da
LogP
2.06
cLogP
Strain ΔE
25.3 kcal/mol
SASA buried
computing…

Interaction summary

HB 0 HY 24 PI 2 CLASH 0
Final rank4.601Score-22.768
Inter norm-0.661Intra norm0.028
Top1000noExcludedno
Contacts20H-bonds0
Artifact reasongeometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 25.5
Residues
ALA10 ARG29 ASN65 ASP22 GLN36 GLU31 ILE61 ILE8 LEU23 LEU28 LEU68 NAP201 PHE32 PHE35 PRO27 PRO62 SER60 TYR122 VAL116 VAL9

Protein summary

200 residues
Protein targetT02Atoms3128
Residues200Chains2
Residue summaryLYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NAP201

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name5SD8Contacts21
PoseOpen native poseHB0
IFP residues
ALA10 ASN65 ASP22 GLN36 GLU31 GLY117 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9
Current overlap17Native recall0.81
Jaccard0.71RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

HB · H-bonds
No hb · h-bonds detected for this pose.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
1493 4.436227231282095 -0.69089 -25.5895 1 20 17 0.81 0.00 - no Open
1477 4.6014129751987625 -0.660838 -22.7681 0 20 17 0.81 0.00 - no Current
1495 4.662853712023105 -0.606409 -23.1152 1 20 17 0.81 0.00 - no Open
1487 4.885390810668738 -0.615988 -21.32 0 20 17 0.81 0.00 - no Open
1470 5.125298776994811 -0.639317 -21.7068 1 19 16 0.76 0.00 - no Open
1480 5.2195099021393245 -0.58901 -20.786 0 17 15 0.71 0.00 - no Open
1482 5.229026063789104 -0.609474 -19.0643 0 16 13 0.62 0.00 - no Open
1489 5.744689911396554 -0.648348 -22.5503 1 17 15 0.71 0.20 - no Open
1490 5.792566717545938 -0.600301 -23.0593 0 16 13 0.62 0.00 - no Open
1472 5.81085638361404 -0.687729 -23.5496 1 18 17 0.81 0.20 - no Open
1496 6.032172607963344 -0.534558 -19.6404 0 20 17 0.81 0.00 - no Open
1481 6.972896016620622 -0.710599 -21.7006 1 19 16 0.76 0.00 - no Open
1486 55.06858250933098 -0.594794 -17.609 1 19 16 0.76 0.00 - no Open
1478 6.247720023293538 -0.707476 -20.7339 1 18 16 0.76 0.00 - yes Open
1469 6.664881426753806 -0.5965 -19.7656 0 21 18 0.86 0.00 - yes Open
1483 9.729741189547976 -0.557839 -17.1565 1 17 17 0.81 0.20 - yes Open
1479 55.381965180018014 -0.663129 -23.4074 1 17 15 0.71 0.20 - yes Open
1494 55.49501787708691 -0.639752 -18.2612 0 17 13 0.62 0.00 - yes Open
1485 56.22822988942302 -0.641435 -19.3369 1 19 18 0.86 0.00 - yes Open
1474 56.58695063875411 -0.691658 -24.7988 1 18 18 0.86 0.00 - yes Open
1488 56.75211749384185 -0.620956 -24.7199 1 17 17 0.81 0.00 - yes Open
1473 57.317364973581775 -0.574226 -18.2593 1 18 17 0.81 0.20 - yes Open
1471 57.48824315941614 -0.678132 -24.7077 1 17 17 0.81 0.00 - yes Open
1492 57.89452978962589 -0.772931 -19.0049 1 20 16 0.76 0.00 - yes Open
1475 57.91227650358714 -0.638687 -20.0354 3 20 17 0.81 0.20 - yes Open
1491 59.73448931696643 -0.655337 -14.4505 1 20 17 0.81 0.00 - yes Open
1484 59.82543377216085 -0.521391 -17.0973 1 17 14 0.67 0.20 - yes Open
1476 60.553477368626375 -0.599194 -19.4365 3 20 17 0.81 0.20 - yes Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.768kcal/mol
Ligand efficiency (LE) -0.6324kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.428
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 488.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.06
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 192.44kcal/mol
Minimised FF energy 167.17kcal/mol

SASA & burial

not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.