FAIRMol

OHD_Schistosoma_119

Pose ID 712 Compound 383 Pose 34

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 OHD_Schistosoma_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 mixed SASA done
Strain ΔE
37.3 kcal/mol
Protein clashes
0
Internal clashes
14
Native overlap
contact recall 0.52, Jaccard 0.44, H-bond role recall 0.40
Burial
85%
Hydrophobic fit
74%
Reason: 14 internal clashes
14 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.860 kcal/mol/HA) ✓ Good fit quality (FQ -8.11) ✓ Good H-bonds (3 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Very high strain energy (37.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-24.065
kcal/mol
LE
-0.860
kcal/mol/HA
Fit Quality
-8.11
FQ (Leeson)
HAC
28
heavy atoms
MW
393
Da
LogP
3.17
cLogP
Final rank
2.4507
rank score
Inter norm
-0.956
normalised
Contacts
15
H-bonds 3
Strain ΔE
37.3 kcal/mol
SASA buried
85%
Lipo contact
74% BSA apolar/total
SASA unbound
636 Ų
Apolar buried
403 Ų

Interaction summary

HBD 1 HBA 2 HY 6 PI 3 CLASH 0

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
No clash · clashes detected for this pose.

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 overlap11Native recall0.52
Jaccard0.44RMSD-
HB strict1Strict recall0.20
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
43 1.1728836106535168 -1.15406 -31.1202 9 15 0 0.00 0.00 - no Open
20 1.5080412680464408 -1.19861 -29.6204 13 19 0 0.00 0.00 - no Open
33 1.565675456546163 -0.805172 -22.1294 8 15 0 0.00 0.00 - no Open
47 2.257128692601215 -1.14501 -33.9816 4 17 13 0.62 0.20 - no Open
34 2.4507228953981053 -0.956091 -24.0652 3 15 11 0.52 0.40 - no Current
34 2.9344294306635303 -1.03576 -26.0298 5 16 0 0.00 0.00 - no Open
21 3.244451123765894 -0.958338 -28.4656 9 18 0 0.00 0.00 - no Open
37 3.2541776923072754 -0.94766 -25.8329 7 20 0 0.00 0.00 - no Open
33 3.3373689399605038 -1.06988 -32.9082 7 15 0 0.00 0.00 - no Open
24 3.5583407345718885 -1.08027 -29.9241 11 16 0 0.00 0.00 - no Open
42 3.6105363889928936 -0.880375 -23.1448 9 16 0 0.00 0.00 - no Open
36 3.6772301933141605 -0.886989 -25.4605 8 18 0 0.00 0.00 - no Open
22 3.9398829104489517 -0.820834 -22.4978 7 13 0 0.00 0.00 - no Open
35 5.976485328510418 -1.13445 -27.9224 13 16 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 -24.065kcal/mol
Ligand efficiency (LE) -0.8595kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.114
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 393.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.17
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 11.80kcal/mol
Minimised FF energy -25.48kcal/mol

SASA & burial

✓ computed
SASA (unbound) 635.7Ų
Total solvent-accessible surface area of free ligand
BSA total 541.1Ų
Buried surface area upon binding
BSA apolar 403.2Ų
Hydrophobic contacts buried
BSA polar 137.9Ų
Polar contacts buried
Fraction buried 85.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1543.6Ų
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 625.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)