FAIRMol

OSA_Lib_263

Pose ID 1681 Compound 369 Pose 1681

DB Docking_panel_21Docking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
T02
Dihydrofolate reductase Homo sapiens
Ligand OSA_Lib_263
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject No SASA yet
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA missing
Strain ΔE
30.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.86, Jaccard 0.78, H-bond role recall 0.00
Burial
85%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.541 kcal/mol/HA) ✓ Good fit quality (FQ -5.61) ✗ Very high strain energy (30.9 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Severe protein-contact clashes (13) ✗ Many internal clashes (18) ℹ SASA not computed
Score
-21.087
kcal/mol
LE
-0.541
kcal/mol/HA
Fit Quality
-5.61
FQ (Leeson)
HAC
39
heavy atoms
MW
522
Da
LogP
2.86
cLogP
Strain ΔE
30.9 kcal/mol
SASA buried
computing…

Interaction summary

HB 0 HY 24 PI 1 CLASH 3
Final rank57.057Score-21.087
Inter norm-0.581Intra norm0.040
Top1000noExcludedno
Contacts20H-bonds0
Artifact reasongeometry warning; 18 clashes; 13 protein contact clashes
Residues
ALA10 ASP22 GLU31 GLY21 ILE61 ILE8 LEU23 LEU28 LEU68 NAP201 PHE32 PHE35 PRO27 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9

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

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

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
1032 4.779894241476925 -0.391908 -15.4915 0 9 0 0.00 0.00 - no Open
1035 4.884459982227857 -0.42166 -17.3606 1 11 0 0.00 0.00 - no Open
1033 4.935440840789299 -0.522585 -19.8432 1 9 0 0.00 0.00 - no Open
2324 5.0988289089753005 -0.63391 -24.1535 1 17 0 0.00 0.00 - no Open
2322 6.311797843255009 -0.554244 -19.9221 0 15 0 0.00 0.00 - no Open
1682 6.402726000137381 -0.5317 -22.5281 0 16 13 0.62 0.00 - no Open
2319 6.40471269480329 -0.529018 -20.8977 1 11 0 0.00 0.00 - no Open
1673 6.542855224853782 -0.575893 -18.6204 1 17 14 0.67 0.20 - no Open
2317 6.649054485267115 -0.583453 -22.7874 0 16 0 0.00 0.00 - no Open
2318 6.736825947792454 -0.602251 -22.9774 1 17 0 0.00 0.00 - no Open
1674 6.913119514944365 -0.724263 -29.8842 0 18 18 0.86 0.00 - no Open
1679 7.263041957942301 -0.629333 -17.315 0 19 15 0.71 0.00 - no Open
1683 9.50584659817203 -0.641597 -24.5471 2 20 17 0.81 0.00 - no Open
1034 54.4562490105104 -0.504506 -19.0826 1 14 0 0.00 0.00 - no Open
1681 57.056753835865344 -0.580664 -21.0867 0 20 18 0.86 0.00 - no Current
2325 6.259075561118691 -0.550645 -20.9188 0 18 0 0.00 0.00 - yes Open
1676 7.619376513838798 -0.696751 -25.7526 1 20 18 0.86 0.00 - yes Open
1028 54.99995470862811 -0.44262 -17.4707 1 7 0 0.00 0.00 - yes Open
1029 55.55046265557252 -0.429601 -17.4997 1 13 0 0.00 0.00 - yes Open
1030 55.840456241004816 -0.448777 -15.8106 2 16 0 0.00 0.00 - yes Open
1684 55.87438058324825 -0.744747 -28.4625 1 20 17 0.81 0.20 - yes Open
2326 55.90171153322916 -0.502176 -19.6651 1 14 0 0.00 0.00 - yes Open
2321 56.429006372088494 -0.555841 -20.4618 1 15 0 0.00 0.00 - yes Open
1031 56.78415963814338 -0.618458 -23.1412 1 15 0 0.00 0.00 - yes Open
2316 56.89755086717972 -0.566938 -18.3575 2 13 0 0.00 0.00 - yes Open
2320 57.697893052268974 -0.576775 -21.1593 0 16 0 0.00 0.00 - yes Open
1678 58.66633663037717 -0.548587 -22.9846 0 16 12 0.57 0.00 - yes Open
1680 59.398385142059226 -0.549451 -17.9519 0 20 16 0.76 0.00 - yes Open
1675 59.475709017597374 -0.595804 -22.8461 0 19 17 0.81 0.00 - yes Open
2323 59.56139120434664 -0.605955 -21.8984 1 16 0 0.00 0.00 - yes Open
2327 60.21528068694311 -0.451076 -16.4022 3 11 0 0.00 0.00 - yes Open
1677 60.590650825275965 -0.673009 -22.7938 1 19 16 0.76 0.20 - yes Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -21.087kcal/mol
Ligand efficiency (LE) -0.5407kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.611
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 39HA

Physicochemical properties
Molecular weight 521.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.86
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 187.91kcal/mol
Minimised FF energy 157.03kcal/mol

SASA & burial

not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.