FAIRMol

OHD_TC1_72

Pose ID 104 Compound 14 Pose 104

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 OHD_TC1_72
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
15.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.76, H-bond role recall 0.00
Burial
88%
Hydrophobic fit
99%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.151 kcal/mol/HA) ✓ Good fit quality (FQ -9.99) ✓ Good H-bonds (3 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (99%) ✗ Moderate strain (15.1 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (7)
Score
-25.327
kcal/mol
LE
-1.151
kcal/mol/HA
Fit Quality
-9.99
FQ (Leeson)
HAC
22
heavy atoms
MW
386
Da
LogP
2.40
cLogP
Strain ΔE
15.1 kcal/mol
SASA buried
88%
Lipo contact
99% BSA apolar/total
SASA unbound
586 Ų
Apolar buried
511 Ų

Interaction summary

HB 3 HY 17 PI 2 CLASH 2

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
Final rank0.322Score-25.327
Inter norm-1.202Intra norm0.051
Top1000noExcludedno
Contacts16H-bonds3
Artifact reasongeometry warning; 7 clashes; 4 protein contact clashes; 1 cofactor-context clash
Residues
ALA10 ASP22 GLU31 GLY21 ILE61 ILE8 LEU23 NAP201 PHE35 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9

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 overlap16Native recall0.76
Jaccard0.76RMSD-
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
47 -0.34645720861316504 -1.08994 -22.5043 2 12 0 0.00 0.00 - no Open
76 0.0038865804275509605 -1.09744 -25.4261 0 18 0 0.00 0.00 - no Open
104 0.3222527816093906 -1.20227 -25.3274 3 16 16 0.76 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 -25.327kcal/mol
Ligand efficiency (LE) -1.1512kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.995
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 385.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.40
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 76.71kcal/mol
Minimised FF energy 61.66kcal/mol

SASA & burial

✓ computed
SASA (unbound) 586.1Ų
Total solvent-accessible surface area of free ligand
BSA total 516.2Ų
Buried surface area upon binding
BSA apolar 511.2Ų
Hydrophobic contacts buried
BSA polar 5.0Ų
Polar contacts buried
Fraction buried 88.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 99.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1632.2Ų
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 626.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)