Campaign summary
| Field | Value | Details |
|---|---|---|
| Input file | boltz_input.md | boltz_input.md |
| Proteins | 1 | EGFR (327 aa) |
| Partners | 0 | none |
| Ligands | 1 | FRAG1 (SMILES) |
| Targets (protein x ligand) | 1 | EGFR_FRAG1 |
| Predict affinity | yes | pIC50 predicted for every target |
| Ligand chemistry | clean | no stereo/protonation/fragment concerns detected |
| Boltz predict runtime | 5m 23s | single run invocation |
| Accelerator | gpu | gpu = Metal/CUDA backend used; cpu = no GPU available |
| Workers | 2 | parallel data-loading workers (Boltz's own default is 2) |
| MPS watermark | 1.0 | PYTORCH_MPS_HIGH_WATERMARK_RATIO cap -- lower avoids swap on Apple unified memory |
| Max parallel samples | 1 | Boltz's own --max_parallel_samples |
Summary table
| Identity | Confidence | Affinity | Interactions | Structure | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Target | Ligand | Summary | Score | pTM | ipTM | Lig ipTM | pLDDT | Binder p | pIC50 | Phobic | CIF |
| EGFR | FRAG1 | 0.92 | 0.94 | 0.90 | 0.90 | 0.93 | 0.64 | 6.21 ± 0.02 | 1 | CIF | |
Ligand preparation
No stereocentre, protonation-state, or disconnected-fragment concerns detected.
Ligand structures
Sundefined stereocentreAcarboxylic acidNprimary/secondary aminePhphenolSO3sulfonic acidsaltsalt/disconnected fragment
FRAG1
MW 147 · cLogP 1.8 · TPSA 29
Download PDF · Download SMILES
Scaffolds: Bemis-Murcko, exact match first, then Tanimoto-clustered (Morgan r=2, 2048-bit, threshold 0.60) whole-group MCS as a verified fallback. Minimum highlighted substructure size: 8 heavy atoms. Stereocentre/ionizable-group highlighting from this campaign's own ligand-preparation check (see above).
Ranked predicted pIC50
Ranked confidence
pIC50 vs confidence score
Interaction counts by type
pIC50 vs binder probability
EGFR: residue interaction fingerprint
EGFR_FRAG1: binding site
| Interaction | Residue | Number | Chain | Distance |
|---|---|---|---|---|
| hydrophobic | PHE | 28 | A | 3.99 |
Secondary structure shifts (apo vs holo)
| Family | Status | Detail |
|---|---|---|
| EGFR | OK | 7 motif row(s) across 1 target(s), annotator=kinase |
- 1 target(s), 7 motif(s) compared
- Mean Ca RMSD: 0.27 A (median 0.23 A) — largest shift: 0.53 A at EGFR_FRAG1 / alphaC_Glu
- Mean centroid shift: 0.19 A
- Flagged phi/psi outlier residues: 8
- Kinase state changes detected: 0 DFG, 0 alphaC
| Identity | Shift | Backbone | Kinase state | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Family | Target | Ligand | Motif | Kind | Source | N res | RMSD (A) | Centroid delta (A) | Flagged phi/psi | DFG apo | DFG holo | DFG delta | alphaC apo | alphaC holo | alphaC delta |
| EGFR | EGFR_FRAG1 | FRAG1 | DFG | loop | kinase | 3 | 0.21 | 0.16 | 0 | out | out | False | out | out | False |
| EGFR | EGFR_FRAG1 | FRAG1 | catalytic_loop | loop | kinase | 3 | 0.26 | 0.24 | 0 | out | out | False | out | out | False |
| EGFR | EGFR_FRAG1 | FRAG1 | hinge | loop | kinase | 3 | 0.16 | 0.13 | 0 | out | out | False | out | out | False |
| EGFR | EGFR_FRAG1 | FRAG1 | pocket_scaffold | loop | kinase | 73 | 0.47 | 0.00 | 8 | out | out | False | out | out | False |
| EGFR | EGFR_FRAG1 | FRAG1 | alphaC_Glu | point | kinase | 1 | 0.53 | 0.53 | 0 | out | out | False | out | out | False |
| EGFR | EGFR_FRAG1 | FRAG1 | catalytic_Lys | point | kinase | 1 | 0.06 | 0.06 | 0 | out | out | False | out | out | False |
| EGFR | EGFR_FRAG1 | FRAG1 | gatekeeper | point | kinase | 1 | 0.23 | 0.23 | 0 | out | out | False | out | out | False |