Scaffold cluster scatter
Butina clustering (Morgan radius 2, threshold=0.4). Each point is one pose, coloured by scaffold cluster. X = docking score, Y = inter norm.
Cluster summary
Score vs. physicochemical properties
Docking score on Y-axis; physicochemical descriptor on X-axis. Colour = H-bond count.
Interaction fingerprint heatmap
Binary contact matrix: rows = compounds (sorted by score), columns = binding-site residues (sorted by contact frequency). Dark cell = contact present.
Enrichment curves
X = fraction of database screened, Y = fraction of native residue contacts recovered. Steeper = better early enrichment.
Enrichment factors
Pose RMSD diversity
For each compound with ≥ 2 stored poses: max pairwise RMSD vs. best docking score. High RMSD = docking samples multiple binding modes.
Top diverse compounds
Ligand efficiency landscape
LE = −score / HAC | LLE = −score − LogP | LLEAT penalises large compounds. Colour = H-bond count.
Top compounds by LE
Binding-site interaction frequency
Stacked bar: blue = H-bond frequency, orange = hydrophobic contact frequency. Percentage of top-100 poses making each contact.
Consensus pharmacophore (≥50% poses)
Inter norm vs. intra norm
X = intermolecular score (more negative = better). Y = intramolecular strain. Red points have intra > 40 % of |inter| — likely strained artefacts.
Most strained poses
Filter distribution
Ro3 (fragment-like), Lead-like, Ro5 pass/violations, PAINS.
Score by filter category
Box plot of docking score distribution per drug-likeness class.
Score distribution per scaffold (violin)
Top 15 scaffolds by compound count. Wide violin = large score range within the scaffold class.
Top ΔScore pairs (same scaffold)
Sorted by |ΔScore|. Compounds A and B share a Murcko scaffold.
Scaffold summary
Similarity vs. ΔScore
Each point = a compound pair. Red = activity cliff (Tanimoto ≥0.8, |ΔScore| ≥1.0). High-similarity pairs with large score differences indicate sensitive SAR regions.
Top cliff pairs
Mean score per substituent
R-group decomposition against the most common Murcko scaffold. Bars show mean docking score per substituent; more negative = better.
Substituent table
Chemical space PCA
PCA of 7 physicochemical descriptors (MW, LogP, TPSA, HBA, HBD, RotBonds, Rings). Colour = docking score. Hover for compound details.
H-bond partner frequency
How often each binding-site residue forms an H-bond across all poses.
Score vs. H-bond count
H-bond count distribution
Top H-bond partners
Residue contact breakdown
Stacked bar: total contacts (grey) split into H-bond (blue) and hydrophobic (orange) components. Top 40 residues by total contact frequency.
Pareto front: score vs. ligand efficiency
Gold stars = Pareto-optimal compounds — no other compound has both a better score AND a better LE. These are the best multi-objective candidates.
Pareto-optimal compounds
Synthetic accessibility vs. docking score
X = SA score (1 = easy to synthesise, 10 = very hard) or Fsp3 if SA scorer unavailable. Y = docking score. Colour = QED drug-likeness. Bottom-left = best hits.
3D pose overlay
Top-12 poses by rank score overlaid in the binding pocket. Requires 3Dmol.js (loaded via CDN).
Overlay error: 'DockingPose' object has no attribute 'mol_block'
Burial score vs. docking score
Burial = contact count / heavy-atom count. Higher burial = ligand more deeply buried in pocket. Colour = H-bond count.
Burial score distribution
Top buried compounds
Cross-experiment score comparison
Bar chart comparing best docking score per compound across all experiments in the database. Only compounds present in ≥2 experiments are shown.
Selectivity table
ΔScore = max − min across experiments. Higher = more experiment-selective.
Torsion angle distribution
Rose/polar histogram of rotatable bond dihedral angles across all poses. Gauche (50–130°), anti (<30° or >150°).
Gauche / Anti summary
Per-compound torsion spread
IFP binding-mode clusters
Butina clustering on binary residue-contact fingerprints (threshold=0.4). Each point = one pose, coloured by cluster.