FAIRMol

OSA_Lib_238

Pose ID 238 Compound 468 Pose 238

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
T01
Human DHFR Human
Ligand OSA_Lib_238
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
Weak or marginal quality
Binding strong Geometry high Native mixed SASA done
Strain ΔE
20.8 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.43, Jaccard 0.36, H-bond role recall 0.00
Burial
74%
Hydrophobic fit
100%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.603 kcal/mol/HA) ✓ Good fit quality (FQ -5.93) ✓ Good H-bonds (3 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ High strain energy (20.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-19.305
kcal/mol
LE
-0.603
kcal/mol/HA
Fit Quality
-5.93
FQ (Leeson)
HAC
32
heavy atoms
MW
431
Da
LogP
4.19
cLogP
Final rank
2.7016
rank score
Inter norm
-0.798
normalised
Contacts
13
H-bonds 3
Strain ΔE
20.8 kcal/mol
SASA buried
74%
Lipo contact
100% BSA apolar/total
SASA unbound
728 Ų
Apolar buried
538 Ų

Interaction summary

HBD 2 HBA 1 HY 7 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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 overlap9Native recall0.43
Jaccard0.36RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
238 2.7016092507115146 -0.797567 -19.3046 3 13 9 0.43 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 -19.305kcal/mol
Ligand efficiency (LE) -0.6033kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.933
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 430.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.19
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 32.57kcal/mol
Minimised FF energy 11.79kcal/mol

SASA & burial

✓ computed
SASA (unbound) 728.1Ų
Total solvent-accessible surface area of free ligand
BSA total 539.9Ų
Buried surface area upon binding
BSA apolar 537.6Ų
Hydrophobic contacts buried
BSA polar 2.4Ų
Polar contacts buried
Fraction buried 74.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 99.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1763.5Ų
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 632.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)