83
Neuropathic gabapentinoid / SNRI series
Compounds 7 · similarity edges 2 · density 10% · mean Tanimoto 0.46
- familySize
- 7
- simEdges
- 2
- simDensity
- 0.095
- avgSim
- 0.465
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
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 31641 패밀리
치료 영역 · 계열
전체KRAS inhibitor (35)ADC payload (30)TOP1 inhibitor (19)EGFR TKI (11)Parkinson (11)GLP-1 / incretin (10)Maytansinoid (9)PCSK9 / LDL-C (9)ADC linker (8)ADHD (8)RET / MET / NTRK TKI (8)Antidepressant · SSRI/SNRI (8)Sleep · hypnotic (8)ALS (7)Antiepileptic · AED (7)BCR-ABL TKI (7)BRAF / MEK (7)Anxiolytic · GABA (7)MS · S1P (7)Migraine · triptan (7)Neuropathic · gabapentinoid (7)PARP inhibitor (7)PI3K / AKT / mTOR (7)PROTAC / degrader (7)ALK / ROS1 TKI (6)Antipsychotic (6)BCL-2 inhibitor (6)BTK inhibitor (6)CDK4/6 inhibitor (6)Cognition · dementia (6)JAK inhibitor (6)SGLT2 inhibitor (6)Statin / HMG-CoA (6)Taxane / microtubule (6)Migraine · CGRP gepant (5)
Sparse SAR1
Family size is relatively large, but similarity edges are few.
Leaf node1
Few derived children in the catalog graph.
72
Gabapentin methyl homolog
Derived children 0 · family nodes 7
- childCount
- 0
- familySize
- 7
Weakly linked2
Low relation degree and few similarity neighbors.
84
Tapentadol (Nucynta)
Relations 2 · similarity neighbors 0
- degree
- 2
- simNeighbors
- 0
66
Gabapentin methyl homolog
Relations 1 · similarity neighbors 0
- degree
- 1
- simNeighbors
- 0
Approved-tag gap5
Few mid-similarity bridges around an approved or clinical-tagged drug.
92
Duloxetine (Cymbalta)
Mid-similarity bridges 0 · family analogs 2
- midBridges
- 0
- analogs
- 2
92
Milnacipran (Savella)
Mid-similarity bridges 0 · family analogs 2
- midBridges
- 0
- analogs
- 2
92
Tapentadol (Nucynta)
Mid-similarity bridges 0 · family analogs 2
- midBridges
- 0
- analogs
- 2
76
Gabapentin (Neurontin)
Mid-similarity bridges 1 · family analogs 2
- midBridges
- 1
- analogs
- 2
76
Pregabalin (Lyrica)
Mid-similarity bridges 1 · family analogs 2
- midBridges
- 1
- 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, 4:10:57 AM · 5 min cache · All families