Exploration rankings

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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 44파생 후보 15439 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		MMAE MMAE (auristatin) payload family · Payload	ADC payload	66	패밀리 core · Payload core · SMILES 확보
Med		SG3199 PBD dimer ADC payload family · Payload	ADC payload	65	패밀리 core · Payload core · SMILES 확보

MedMMAE

MMAE (auristatin) payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

MedSG3199

PBD dimer ADC payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Duocarmycin SA Duocarmycin CPI ADC payload series · Payload	ADC payload	63	패밀리 core · Payload core · SMILES 확보
Med		MMAF MMAE (auristatin) payload family · Payload	ADC payload	44	Payload core · SMILES 확보

MedDuocarmycin SA

Duocarmycin CPI ADC payload series · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

MedMMAF

MMAE (auristatin) payload family · Payload · ADC payload

Payload core · SMILES 확보

LowLow exploration priority3

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

High exploration priority	Structure	Class	Exploration Score	Factors
Low	Tesirine PBD dimer ADC payload family · Payload	ADC payload	43	Payload core · SMILES 확보
Low	Seco-duocarmycin Duocarmycin CPI ADC payload series · Payload	ADC payload	41	Payload core · SMILES 확보
Low	Val-Cit MMAE (auristatin) payload family · Linker	ADC payload	36	Linker hub · SMILES 확보

LowTesirine

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보

LowSeco-duocarmycin

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보

LowVal-Cit

MMAE (auristatin) payload family · Linker · ADC payload

Linker hub · SMILES 확보

Actual weights, formula and input limits

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
Approval, clinical and lead tag bonuses have been removed.

Explore tab

sparse SAR, cross-scaffold pairs, expansion leaves
weakly linked nodes and catalog-coverage 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. 10. 28. 오후 9:49:28 · 캐시 5분 · 전체 패밀리

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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 44파생 후보 15439 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		MMAE MMAE (auristatin) payload family · Payload	ADC payload	66	패밀리 core · Payload core · SMILES 확보
Med		SG3199 PBD dimer ADC payload family · Payload	ADC payload	65	패밀리 core · Payload core · SMILES 확보

MedMMAE

MMAE (auristatin) payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

MedSG3199

PBD dimer ADC payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Duocarmycin SA Duocarmycin CPI ADC payload series · Payload	ADC payload	63	패밀리 core · Payload core · SMILES 확보
Med		MMAF MMAE (auristatin) payload family · Payload	ADC payload	44	Payload core · SMILES 확보

MedDuocarmycin SA

Duocarmycin CPI ADC payload series · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

MedMMAF

MMAE (auristatin) payload family · Payload · ADC payload

Payload core · SMILES 확보

LowLow exploration priority3

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

High exploration priority	Structure	Class	Exploration Score	Factors
Low	Tesirine PBD dimer ADC payload family · Payload	ADC payload	43	Payload core · SMILES 확보
Low	Seco-duocarmycin Duocarmycin CPI ADC payload series · Payload	ADC payload	41	Payload core · SMILES 확보
Low	Val-Cit MMAE (auristatin) payload family · Linker	ADC payload	36	Linker hub · SMILES 확보

LowTesirine

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보

LowSeco-duocarmycin

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보

LowVal-Cit

MMAE (auristatin) payload family · Linker · ADC payload

Linker hub · SMILES 확보

Actual weights, formula and input limits

Exploration score method

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
Approval, clinical and lead tag bonuses have been removed.

Explore tab

sparse SAR, cross-scaffold pairs, expansion leaves
weakly linked nodes and catalog-coverage 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. 10. 28. 오후 9:49:28 · 캐시 5분 · 전체 패밀리

Exploration Score · catalog ranks

Core structure exploration tiers

MedMedium exploration priority2

MedMedium exploration priority2

LowLow exploration priority3

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Core structure exploration tiers

MedMedium exploration priority2

MedMedium exploration priority2

LowLow exploration priority3

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Core structure exploration tiers

MedMedium exploration priority2

MedMedium exploration priority2

LowLow exploration priority3

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins