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.

Derivative 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

HighHigh exploration priority1

Highest Exploration Score percentile in this pool (X-S bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
High		Brentuximab vedotin (Adcetris) MMAE (auristatin) payload family · ADC	ADC payload	95	ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

HighBrentuximab vedotin (Adcetris)

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

MedMedium exploration priority3

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Enfortumab vedotin (Padcev) MMAE (auristatin) payload family · ADC	ADC payload	95	ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
Med		Polatuzumab vedotin (Polivy) MMAE (auristatin) payload family · ADC	ADC payload	95	ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
Med		Gemtuzumab ozogamicin (Mylotarg) Calicheamicin enediyne payload family · ADC	ADC payload	93	ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

MedEnfortumab vedotin (Padcev)

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

MedPolatuzumab vedotin (Polivy)

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

MedGemtuzumab ozogamicin (Mylotarg)

Calicheamicin enediyne payload family · ADC · ADC payload

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

MedMedium exploration priority4

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Inotuzumab ozogamicin (Besponsa) Calicheamicin enediyne payload family · ADC	ADC payload	93	ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
Med		PBD-ADC example construct PBD dimer ADC payload family · ADC	ADC payload	81	ADC · SMILES 확보 · 임상 · Core 유사 100%
Med		Duocarmycin-payload ADC example Duocarmycin CPI ADC payload series · ADC	ADC payload	71	ADC · SMILES 확보 · 임상 · 중간 유사도
Med		Glembatumumab vedotin MMAE (auristatin) payload family · ADC	ADC payload	71	ADC · SMILES 확보 · Core 유사 100%

MedInotuzumab ozogamicin (Besponsa)

Calicheamicin enediyne payload family · ADC · ADC payload

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

MedPBD-ADC example construct

PBD dimer ADC payload family · ADC · ADC payload

ADC · SMILES 확보 · 임상 · Core 유사 100%

MedDuocarmycin-payload ADC example

Duocarmycin CPI ADC payload series · ADC · ADC payload

ADC · SMILES 확보 · 임상 · 중간 유사도

MedGlembatumumab vedotin

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · Core 유사 100%

LowLow exploration priority5

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		Tivozanib vedotin (example) MMAE (auristatin) payload family · ADC	ADC payload	71	ADC · SMILES 확보 · Core 유사 100%
Low		Camidanlumab tesirine PBD dimer ADC payload family · ADC	ADC payload	69	ADC · SMILES 확보 · Core 유사 100%
Low		MMAE-PEG4 analog MMAE (auristatin) payload family · Derivative	ADC payload	67	Derivative · SMILES 확보 · Core 유사 100%
Low		MMAE C-terminal SAR analog MMAE (auristatin) payload family · Derivative	ADC payload	64	Derivative · SMILES 확보 · Core 유사 88%
Low		Duocarmycin SAR indole analog Duocarmycin CPI ADC payload series · Derivative	ADC payload	57	Derivative · SMILES 확보 · 중간 유사도

LowTivozanib vedotin (example)

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · Core 유사 100%

LowCamidanlumab tesirine

PBD dimer ADC payload family · ADC · ADC payload

ADC · SMILES 확보 · Core 유사 100%

LowMMAE-PEG4 analog

MMAE (auristatin) payload family · Derivative · ADC payload

Derivative · SMILES 확보 · Core 유사 100%

LowMMAE C-terminal SAR analog

MMAE (auristatin) payload family · Derivative · ADC payload

Derivative · SMILES 확보 · Core 유사 88%

LowDuocarmycin SAR indole analog

Duocarmycin CPI ADC payload series · Derivative · ADC payload

Derivative · SMILES 확보 · 중간 유사도

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 4:40:29 · 캐시 5분 · 전체 패밀리