FAIRMol

OSA_Lib_314

Pose ID 257 Compound 242 Pose 257

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
T01
Human DHFR Human
Ligand OSA_Lib_314
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
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
37.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.81, Jaccard 0.74, H-bond role recall 0.00
Burial
86%
Hydrophobic fit
96%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.583 kcal/mol/HA) ✓ Good fit quality (FQ -6.17) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (96%) ✗ Very high strain energy (37.1 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (17)
Score
-24.504
kcal/mol
LE
-0.583
kcal/mol/HA
Fit Quality
-6.17
FQ (Leeson)
HAC
42
heavy atoms
MW
566
Da
LogP
4.81
cLogP
Strain ΔE
37.1 kcal/mol
SASA buried
86%
Lipo contact
96% BSA apolar/total
SASA unbound
836 Ų
Apolar buried
694 Ų

Interaction summary

HB 0 HY 24 PI 1 CLASH 3
Final rank1.655Score-24.504
Inter norm-0.627Intra norm0.044
Top1000noExcludedno
Contacts19H-bonds0
Artifact reasongeometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 37.1
Residues
ALA10 ASN65 ASP22 GLU31 GLY21 ILE61 ILE8 LEU23 LEU28 NAP201 PHE32 PHE35 PRO27 PRO62 SER60 THR57 TYR122 VAL116 VAL9

Protein summary

200 residues
Protein targetT01Atoms3128
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 overlap17Native recall0.81
Jaccard0.74RMSD-
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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
257 1.6553924145745829 -0.627082 -24.5038 0 19 17 0.81 0.00 - no Current
238 1.9525769335940681 -0.625621 -23.8436 0 20 18 0.86 0.00 - no Open
280 3.1499533522296317 -0.543888 -21.3162 1 17 0 0.00 0.00 - no Open

Molecular metrics

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

Scoring & efficiency
Docking score -24.504kcal/mol
Ligand efficiency (LE) -0.5834kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.166
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 42HA

Physicochemical properties
Molecular weight 565.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.81
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 151.53kcal/mol
Minimised FF energy 114.46kcal/mol

SASA & burial

✓ computed
SASA (unbound) 836.1Ų
Total solvent-accessible surface area of free ligand
BSA total 719.9Ų
Buried surface area upon binding
BSA apolar 693.9Ų
Hydrophobic contacts buried
BSA polar 26.0Ų
Polar contacts buried
Fraction buried 86.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 96.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1897.6Ų
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 590.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)