82
Antiepileptic drug chemical series
Compounds 7 · similarity edges 5 · density 24% · mean Tanimoto 0.17
- familySize
- 7
- simEdges
- 5
- simDensity
- 0.238
- avgSim
- 0.17
Catalog exploration
Catalog graph exploration
Sparse SAR, cross-scaffold pairs, expansion leaves, weakly linked nodes, and approved-drug gaps — computed from the catalog graph and Morgan fingerprints, separate from Exploration Score.
StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.
구조 탐색 연산 · 신경
Catalog graph and stored Morgan fingerprints: sparse SAR, cross-scaffold Tanimoto, leaf nodes, weakly linked compounds, and approved-tag gaps. No new candidates are invented.
How similarity is calculated · How exploration priority is scored
제안 9화합물 9413 패밀리
치료 영역 · 계열
Sparse SAR1
Family size is relatively large, but similarity edges are few.
Leaf node4
Few derived children in the catalog graph.
72
Levetiracetam (Keppra)
Derived children 0 · family nodes 7
- childCount
- 0
- familySize
- 7
72
Ethyl homolog analog
Derived children 0 · family nodes 7
- childCount
- 0
- familySize
- 7
72
Carbamazepine (Tegretol)
Derived children 0 · family nodes 7
- childCount
- 0
- familySize
- 7
72
Lamotrigine (Lamictal)
Derived children 0 · family nodes 7
- childCount
- 0
- familySize
- 7
Weakly linked2
Low relation degree and few similarity neighbors.
84
Valproic acid (Depakote)
Relations 2 · similarity neighbors 0
- degree
- 2
- simNeighbors
- 0
84
Topiramate (Topamax)
Relations 2 · similarity neighbors 0
- degree
- 2
- simNeighbors
- 0
Approved-tag gap2
Few mid-similarity bridges around an approved or clinical-tagged drug.
92
Valproic acid (Depakote)
Mid-similarity bridges 0 · family analogs 2
- midBridges
- 0
- analogs
- 2
92
Topiramate (Topamax)
Mid-similarity bridges 0 · family analogs 2
- midBridges
- 0
- analogs
- 2
Exploration score method
StructureMoa ranks are a rule-based Exploration Score. An LLM does not predict activity or efficacy. Role, SMILES, and relation signals inside each family are summed and cut into High / Medium / Low exploration priority.
Core tab
- scaffold / payload / linker role weights
- family center-compound bonus
- SMILES source (db · known · pubchem · inherited)
- relation-edge count and derived-child count
Derivative tab
- drug / derivative / adc candidates
- similarity to family center via Morgan fingerprint, radius 2, 2048 bits, Tanimoto
- approved / clinical catalog-tag bonuses
- ADC / payload tags
Explore tab
- sparse SAR, cross-scaffold pairs, expansion leaves
- weakly linked nodes and approved-tag neighborhood gaps
- relation graph + stored Morgan fingerprints
- category filters
Exploration-priority bins
- High (X-S): top ~12%
- Medium (X-A/X-B): ~12–62%
- Low (X-C): remainder (pools under 5 compounds stay Medium)
Internal exploration metric based on catalog and structural signals. Not a prediction of efficacy, safety, potency, or development success.
Assessed: 9/11/2026, 5:36:19 AM · 5 min cache · All families