FAIRMol

OSA_Lib_231

Pose ID 1567 Compound 1080 Pose 212

DB fairmolDocking 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
T03
L. major DHFR L. major
Ligand OSA_Lib_231

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
39.8 kcal/mol
Protein clashes
0
Internal clashes
16
Native overlap
contact recall 0.80, Jaccard 0.67, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
100%
Reason: 16 internal clashes
16 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.727 kcal/mol/HA) ✓ Good fit quality (FQ -7.21) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ Very high strain energy (39.8 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-23.983
kcal/mol
LE
-0.727
kcal/mol/HA
Fit Quality
-7.21
FQ (Leeson)
HAC
33
heavy atoms
MW
450
Da
LogP
-0.28
cLogP
Strain ΔE
39.8 kcal/mol
SASA buried
94%
Lipo contact
100% BSA apolar/total
SASA unbound
759 Ų
Apolar buried
715 Ų

Interaction summary

HB 0 HY 24 PI 2 CLASH 0

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.
Final rank0.884Score-23.983
Inter norm-0.851Intra norm0.124
Top1000noExcludedno
Contacts20H-bonds0
Artifact reasongeometry warning; 16 clashes; high strain Δ 39.8
Residues
ALA32 ARG48 ARG97 ASP52 ILE45 LEU94 LYS57 LYS95 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR83 TRP47 VAL30 VAL31 VAL49 VAL87

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap16Native recall0.80
Jaccard0.67RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74

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:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
212 0.8840598404803349 -0.85085 -23.9835 0 20 16 0.80 0.00 - 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 -23.983kcal/mol
Ligand efficiency (LE) -0.7268kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.211
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 449.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.28
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 39.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 366.57kcal/mol
Minimised FF energy 326.73kcal/mol

SASA & burial

✓ computed
SASA (unbound) 759.4Ų
Total solvent-accessible surface area of free ligand
BSA total 717.3Ų
Buried surface area upon binding
BSA apolar 714.6Ų
Hydrophobic contacts buried
BSA polar 2.7Ų
Polar contacts buried
Fraction buried 94.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 99.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1791.9Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 785.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)