FAIRMol

OHD_MAC_27

Pose ID 1093 Compound 1032 Pose 415

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
T02
Human DHFR Human
Ligand OHD_MAC_27
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
29.6 kcal/mol
Protein clashes
8
Internal clashes
9
Native overlap
contact recall 0.86, Jaccard 0.78, H-bond role recall 0.00
Burial
88%
Hydrophobic fit
82%
Reason: 1 severe internal clashes, 9 internal clashes
1 severe internal clashes 8 protein-contact clashes 9 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.725 kcal/mol/HA) ✓ Good fit quality (FQ -7.07) ✓ Good H-bonds (3 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ High strain energy (29.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-22.488
kcal/mol
LE
-0.725
kcal/mol/HA
Fit Quality
-7.07
FQ (Leeson)
HAC
31
heavy atoms
MW
440
Da
LogP
4.12
cLogP
Final rank
4.0684
rank score
Inter norm
-0.823
normalised
Contacts
20
H-bonds 6
Strain ΔE
29.6 kcal/mol
SASA buried
88%
Lipo contact
82% BSA apolar/total
SASA unbound
701 Ų
Apolar buried
503 Ų

Interaction summary

HBD 2 HBA 1 HY 10 PI 2 CLASH 9 Severe 1

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 overlap18Native recall0.86
Jaccard0.78RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
326 1.976052764190864 -1.00846 -23.2069 11 22 0 0.00 0.00 - no Open
436 2.3886387933729862 -0.778811 -21.3914 2 16 0 0.00 0.00 - no Open
345 2.4886366375193587 -0.768612 -23.483 7 12 0 0.00 0.00 - no Open
361 3.29558862971136 -0.885789 -19.3017 6 16 0 0.00 0.00 - no Open
304 3.674374803898645 -0.817688 -18.7235 12 14 0 0.00 0.00 - no Open
415 4.0683721395725625 -0.822642 -22.4877 6 20 18 0.86 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 -22.488kcal/mol
Ligand efficiency (LE) -0.7254kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.067
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 439.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.12
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 109.95kcal/mol
Minimised FF energy 80.32kcal/mol

SASA & burial

✓ computed
SASA (unbound) 701.4Ų
Total solvent-accessible surface area of free ligand
BSA total 616.1Ų
Buried surface area upon binding
BSA apolar 503.2Ų
Hydrophobic contacts buried
BSA polar 113.0Ų
Polar contacts buried
Fraction buried 87.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1647.5Ų
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 616.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)