Catalog exploration ranks | StructureMoa

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.

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.

How similarity is calculated · How clustering works · How exploration priority is scored

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Core 후보 59파생 후보 24041 패밀리

Core 구조 파생 구조 구조 탐색

MedMedium exploration priority2

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Cleavable linker scaffold ADC linker chemical families · Scaffold	ADC linker	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		Mc-VC-PABC family ADC linker chemical families · Linker	ADC linker	47	Linker hub · SMILES 확보 · 패밀리 8종

MedCleavable linker scaffold

ADC linker chemical families · Scaffold · ADC linker

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMc-VC-PABC family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Val-Cit family ADC linker chemical families · Linker	ADC linker	47	Linker hub · SMILES 확보 · 패밀리 8종
Med		CL2A family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종

MedVal-Cit family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowLow exploration priority4

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		GGFG family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종
Low		SMCC family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종
Low		Sulfo-SPDB family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종
Low		Hydrazone family ADC linker chemical families · Linker	ADC linker	43	Linker hub · SMILES 확보 · 패밀리 8종

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowSulfo-SPDB family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowHydrazone family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

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 4:01:55 · 캐시 5분 · 전체 패밀리