FAIRMol

OSA_Lib_225

Pose ID 893 Compound 848 Pose 215

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T02
Human DHFR Human
Ligand OSA_Lib_225
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
48.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.71, Jaccard 0.62, H-bond role recall 0.20
Burial
82%
Hydrophobic fit
99%
Reason: strain 48.1 kcal/mol
strain ΔE 48.1 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.669 kcal/mol/HA) ✓ Good fit quality (FQ -6.90) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (99%) ✗ Extreme strain energy (48.1 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (17)
Score
-25.443
kcal/mol
LE
-0.669
kcal/mol/HA
Fit Quality
-6.90
FQ (Leeson)
HAC
38
heavy atoms
MW
519
Da
LogP
-0.21
cLogP
Strain ΔE
48.1 kcal/mol
SASA buried
82%
Lipo contact
99% BSA apolar/total
SASA unbound
805 Ų
Apolar buried
653 Ų

Interaction summary

HB 2 HY 24 PI 1 CLASH 2
Final rank1.860Score-25.443
Inter norm-0.706Intra norm0.036
Top1000noExcludedno
Contacts18H-bonds2
Artifact reasongeometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 47.5
Residues
ARG29 ASN65 ASP22 GLU31 GLY21 ILE61 ILE8 LEU23 LEU28 LEU68 NAP201 PHE32 PHE35 PRO27 PRO62 SER60 THR57 VAL116

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+role1HB role recall0.20
HB same residue1HB residue recall0.20

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
162 1.3879731693678377 -0.637762 -21.6491 2 18 0 0.00 0.00 - no Open
185 1.5335857957511072 -0.624816 -17.8882 2 22 0 0.00 0.00 - no Open
215 1.8596303512830816 -0.705863 -25.4428 2 18 15 0.71 0.20 - no Current

Molecular metrics

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

Scoring & efficiency
Docking score -25.443kcal/mol
Ligand efficiency (LE) -0.6695kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.903
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 518.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.21
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 48.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 421.59kcal/mol
Minimised FF energy 373.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 805.0Ų
Total solvent-accessible surface area of free ligand
BSA total 659.4Ų
Buried surface area upon binding
BSA apolar 652.8Ų
Hydrophobic contacts buried
BSA polar 6.6Ų
Polar contacts buried
Fraction buried 81.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 99.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1879.0Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 597.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)