AntibioticMech

Chemical structure map

This view places 2939 records using chemical structure only: chiral Morgan count fingerprints and Tanimoto distance, projected to two dimensions with UMAP. Labels, antimicrobial classes, mechanisms, targets, and curation fields can color or filter the view, but they do not affect position.

Read local neighborhoods, not the axes or global spacing. UMAP preserves nearby structure better than map-wide distance. Current full-corpus trustworthiness@10 is 0.971 and 2D neighbor overlap@10 is 0.502. Multi-fragment structures are retained exactly as their records define them and are visibly marked.

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The interactive plot requires Canvas support. Use the search results and selected-neighbor list beside it to explore the same records.
Method and provenance

Model morgan-count-chiral-r2_0.90-r4_0.10+tanimoto+umap-precomputed-n15-d0.05-c2-rs42. The generator parses stored SMILES first and falls back to standard InChI when RDKit rejects the stored SMILES. This build used that fallback for 176 records and retained 190 multi-fragment records. All 189 detected stereoisomer pairs have nonzero model distance.

Distance is 90% radius-2 and 10% radius-4 chiral Morgan count-fingerprint Tanimoto distance. Coordinates are generated with UMAP(metric=precomputed, n_neighbors=15, min_dist=0.05, random_state=42). A corpus or model-version change can move every point.