FAIRMol

OSA_Lib_81

Pose ID 1045 Compound 327 Pose 1045

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_81
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
33.9 kcal/mol
Protein clashes
0
Internal clashes
18
Native overlap
contact recall 0.71, Jaccard 0.62, H-bond role recall 0.40
Burial
100%
Reason: 18 internal clashes
18 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Good LE (-0.364 kcal/mol/HA) ✓ Good fit quality (FQ -3.75) ✓ Good H-bonds (5 bonds) ✗ Very high strain energy (33.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18) ✗ Excluded by docking heuristics ℹ SASA not computed
Score
-13.833
kcal/mol
LE
-0.364
kcal/mol/HA
Fit Quality
-3.75
FQ (Leeson)
HAC
38
heavy atoms
MW
519
Da
LogP
2.52
cLogP
Strain ΔE
33.9 kcal/mol
SASA buried
computing…

Interaction summary

HB 5 HY 24 PI 2 CLASH 0
Final rank57.448Score-13.833
Inter norm-0.593Intra norm0.229
Top1000noExcludedyes
Contacts18H-bonds5
Artifact reasonexcluded; geometry warning; 18 clashes; 1 protein clash
Residues
ALA10 ARG29 ASN65 ASP22 GLN36 GLU31 ILE61 ILE8 LEU23 LEU28 LEU68 NAP201 PHE32 PHE35 PRO27 PRO62 TYR122 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: strict.
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 overlap15Native recall0.71
Jaccard0.62RMSD-
HB strict1Strict recall0.20
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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
1049 5.7265185774853204 -0.57913 -19.5253 1 20 17 0.81 0.20 - no Open
1066 5.756833370335225 -0.545189 -19.95 4 17 14 0.67 0.40 - no Open
1067 6.552370027318828 -0.624138 -21.917 2 18 16 0.76 0.20 - no Open
1063 7.027692953921439 -0.666677 -24.9786 1 20 17 0.81 0.00 - no Open
1065 56.45907255024181 -0.518965 -20.4897 3 17 14 0.67 0.40 - no Open
1051 6.915113617932368 -0.672378 -21.2528 2 20 16 0.76 0.00 - yes Open
1048 7.3860324735003235 -0.545119 -18.992 2 18 14 0.67 0.40 - yes Open
1056 56.50363453988295 -0.541337 -18.5547 4 18 14 0.67 0.60 - yes Open
1052 56.61722928649152 -0.643099 -14.2311 1 20 16 0.76 0.00 - yes Open
1064 56.766159606638425 -0.543206 -21.028 2 16 13 0.62 0.40 - yes Open
1060 57.017859380481596 -0.615823 -16.8953 1 20 15 0.71 0.00 - yes Open
1057 57.26332084257915 -0.568744 -21.73 5 19 16 0.76 0.60 - yes Open
1045 57.447522144020375 -0.593037 -13.8331 5 18 15 0.71 0.40 - yes Current
1058 57.49689512081236 -0.626231 -19.7452 1 22 18 0.86 0.00 - yes Open
1068 57.511722780661806 -0.590759 -14.5481 2 19 16 0.76 0.20 - yes Open
1061 57.7943370473605 -0.603874 -24.4724 1 16 16 0.76 0.00 - yes Open
1062 57.87267082117885 -0.573371 -17.6472 2 17 13 0.62 0.40 - yes Open
1053 58.00822349338367 -0.564951 -11.9193 2 15 12 0.57 0.20 - yes Open
1059 58.55138459109221 -0.526097 -18.5496 3 19 15 0.71 0.40 - yes Open
1047 58.60794655490069 -0.658725 -21.9996 1 20 18 0.86 0.20 - yes Open
1050 59.39911218172865 -0.578666 -18.44 2 18 16 0.76 0.40 - yes Open
1055 59.400131014738996 -0.545153 -17.4493 3 16 11 0.52 0.20 - yes Open
1046 59.752791909406916 -0.574567 -18.147 2 17 13 0.62 0.40 - yes Open
1054 59.89600639330284 -0.57304 -21.925 4 17 14 0.67 0.40 - 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 -13.833kcal/mol
Ligand efficiency (LE) -0.3640kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -3.753
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 518.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.52
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 88.12kcal/mol
Minimised FF energy 54.23kcal/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.