Catalog exploration ranks

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.

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제안 1화합물 31641 패밀리

Core 구조 파생 구조 구조 탐색

Sparse SAR1

Family size is relatively large, but similarity edges are few.

ADC linker chemical families

Compounds 8 · similarity edges 9 · density 32% · mean Tanimoto 0.33

familySize: 8
simEdges: 9
simDensity: 0.321
avgSim: 0.332

Cleavable linker scaffoldADC linker chemical families · Scaffold

adc-linkers 맵 →

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.

Full methodology

Assessed: 9/11/2026, 4:40:33 AM · 5 min cache · All families