FAIRMol

OSA_Lib_119

Pose ID 213 Compound 301 Pose 213

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_119
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
17.0 kcal/mol
Protein clashes
0
Internal clashes
15
Native overlap
contact recall 0.81, Jaccard 0.81, H-bond role recall 0.00
Burial
93%
Hydrophobic fit
93%
Reason: 15 internal clashes
15 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.931 kcal/mol/HA) ✓ Good fit quality (FQ -8.79) ✓ Good H-bonds (3 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Moderate strain (17.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-26.067
kcal/mol
LE
-0.931
kcal/mol/HA
Fit Quality
-8.79
FQ (Leeson)
HAC
28
heavy atoms
MW
376
Da
LogP
4.01
cLogP
Strain ΔE
17.0 kcal/mol
SASA buried
93%
Lipo contact
93% BSA apolar/total
SASA unbound
646 Ų
Apolar buried
563 Ų

Interaction summary

HB 3 HY 24 PI 2 CLASH 0
Final rank1.905Score-26.067
Inter norm-0.943Intra norm0.012
Top1000noExcludedno
Contacts17H-bonds3
Artifact reasongeometry warning; 15 clashes; 1 protein clash
Residues
ALA10 ASN65 ASP22 GLN36 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 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
Jaccard0.81RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
213 1.9049654115758152 -0.942832 -26.0674 3 17 17 0.81 0.00 - no Current
195 3.687449917153075 -0.825721 -23.1571 4 14 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 -26.067kcal/mol
Ligand efficiency (LE) -0.9310kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.789
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 375.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.01
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 82.98kcal/mol
Minimised FF energy 66.03kcal/mol

SASA & burial

✓ computed
SASA (unbound) 646.5Ų
Total solvent-accessible surface area of free ligand
BSA total 603.8Ų
Buried surface area upon binding
BSA apolar 562.5Ų
Hydrophobic contacts buried
BSA polar 41.3Ų
Polar contacts buried
Fraction buried 93.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1675.2Ų
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 607.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)