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.

Core structure exploration tiers

Rule-based Catalog Exploration Score from SMILES similarity, approved/clinical tags, family network size, and SAR metadata. It does not predict efficacy, safety, or development success.

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Core 후보 59파생 후보 24041 패밀리

Core 구조 파생 구조 구조 탐색

MedMedium exploration priority1

Upper-mid Exploration Score percentile (X-A bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Camptothecin (parent alkaloid) SN-38 / irinotecan (TOP1) small-molecule series · Scaffold	TOP1 inhibitor	98	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedCamptothecin (parent alkaloid)

SN-38 / irinotecan (TOP1) small-molecule series · Scaffold · TOP1 inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Camptothecin / exatecan core Exatecan / DXd (TOP1 inhibitor) payload family · Scaffold	TOP1 inhibitor	97	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		DXd (deruxtecan payload) Exatecan / DXd (TOP1 inhibitor) payload family · Payload	TOP1 inhibitor	89	Payload core · SMILES 확보 · 승인·상용 신호 · 패밀리 12종

MedCamptothecin / exatecan core

Exatecan / DXd (TOP1 inhibitor) payload family · Scaffold · TOP1 inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedDXd (deruxtecan payload)

Exatecan / DXd (TOP1 inhibitor) payload family · Payload · TOP1 inhibitor

Payload core · SMILES 확보 · 승인·상용 신호 · 패밀리 12종

LowLow exploration priority3

Lower Exploration Score — still listed for inspection (X-C bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Low	SN-38 ADC linker-payload design SN-38 / irinotecan (TOP1) small-molecule series · Payload	TOP1 inhibitor	53	Payload core · SMILES 확보
Low	GGFG (cleavable linker) Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	49	Linker hub · SMILES 확보 · 패밀리 12종
Low	CL2A (lysine-cleavable linker) Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	47	Linker hub · SMILES 확보 · 패밀리 12종

LowSN-38 ADC linker-payload design

SN-38 / irinotecan (TOP1) small-molecule series · Payload · TOP1 inhibitor

Payload core · SMILES 확보

LowGGFG (cleavable linker)

Exatecan / DXd (TOP1 inhibitor) payload family · Linker · TOP1 inhibitor

Linker hub · SMILES 확보 · 패밀리 12종

LowCL2A (lysine-cleavable linker)

Exatecan / DXd (TOP1 inhibitor) payload family · Linker · TOP1 inhibitor

Linker hub · SMILES 확보 · 패밀리 12종

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

평가 시각: 2026. 9. 11. 오전 4:01:59 · 캐시 5분 · 전체 패밀리