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

HighHigh exploration priority2

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
High		Dolastatin 10 / auristatin core MMAE (auristatin) payload family · Scaffold	ADC payload	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High		Duocarmycin CPI core Duocarmycin CPI ADC payload series · Scaffold	ADC payload	99	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighDolastatin 10 / auristatin core

MMAE (auristatin) payload family · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighDuocarmycin CPI core

Duocarmycin CPI ADC payload series · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority3

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

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Enediyne warhead core Calicheamicin enediyne payload family · Scaffold	ADC payload	96	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	PBD monomer (anthramycin lineage) PBD dimer ADC payload family · Scaffold	ADC payload	96	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	MMAE (monomethyl auristatin E) MMAE (auristatin) payload family · Payload	ADC payload	91	Payload core · SMILES 확보 · 승인·상용 신호 · 패밀리 12종

MedEnediyne warhead core

Calicheamicin enediyne payload family · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPBD monomer (anthramycin lineage)

PBD dimer ADC payload family · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMMAE (monomethyl auristatin E)

MMAE (auristatin) payload family · Payload · ADC payload

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

MedMedium exploration priority5

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Duocarmycin SA Duocarmycin CPI ADC payload series · Payload	ADC payload	64	Payload core · SMILES 확보 · 파생 2건 · 고관심 계열
Med	MMAF (monomethyl auristatin F) MMAE (auristatin) payload family · Payload	ADC payload	64	Payload core · SMILES 확보 · 패밀리 12종 · 고관심 계열
Med	N-acetyl-γ-calicheamicin Calicheamicin enediyne payload family · Payload	ADC payload	64	Payload core · SMILES 확보 · 파생 2건 · 고관심 계열
Med	SG3199 (PBD dimer warhead) PBD dimer ADC payload family · Payload	ADC payload	64	Payload core · SMILES 확보 · 파생 2건 · 고관심 계열
Med	Auristatin E (parent) MMAE (auristatin) payload family · Scaffold	ADC payload	63	Pharmacophore · SMILES 확보 · 패밀리 12종 · 고관심 계열

MedDuocarmycin SA

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보 · 파생 2건 · 고관심 계열

MedMMAF (monomethyl auristatin F)

MMAE (auristatin) payload family · Payload · ADC payload

Payload core · SMILES 확보 · 패밀리 12종 · 고관심 계열

MedN-acetyl-γ-calicheamicin

Calicheamicin enediyne payload family · Payload · ADC payload

Payload core · SMILES 확보 · 파생 2건 · 고관심 계열

MedSG3199 (PBD dimer warhead)

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보 · 파생 2건 · 고관심 계열

MedAuristatin E (parent)

MMAE (auristatin) payload family · Scaffold · ADC payload

Pharmacophore · SMILES 확보 · 패밀리 12종 · 고관심 계열

LowLow exploration priority7

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

High exploration priority	Structure	Class	Exploration Score	Factors
Low	Calicheamicin γ¹ Calicheamicin enediyne payload family · Payload	ADC payload	61	Payload core · SMILES 확보 · 고관심 계열
Low	Tesirine (SG3249) PBD dimer ADC payload family · Payload	ADC payload	61	Payload core · SMILES 확보 · 고관심 계열
Low	Seco-duocarmycin Duocarmycin CPI ADC payload series · Payload	ADC payload	56	Payload core · SMILES 확보 · 고관심 계열
Low	Val-Cit MMAE (auristatin) payload family · Linker	ADC payload	55	Linker hub · SMILES 확보 · 패밀리 12종 · 고관심 계열
Low	Acyl hydrazone linker Calicheamicin enediyne payload family · Linker	ADC payload	52	Linker hub · SMILES 확보 · 고관심 계열
Low	Val-Ala PBD linker PBD dimer ADC payload family · Linker	ADC payload	52	Linker hub · SMILES 확보 · 고관심 계열
Low	Duocarmycin Val-Cit linker node Duocarmycin CPI ADC payload series · Linker	ADC payload	50	Linker hub · SMILES 확보 · 고관심 계열

LowCalicheamicin γ¹

Calicheamicin enediyne payload family · Payload · ADC payload

Payload core · SMILES 확보 · 고관심 계열

LowTesirine (SG3249)

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보 · 고관심 계열

LowSeco-duocarmycin

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보 · 고관심 계열

LowVal-Cit

MMAE (auristatin) payload family · Linker · ADC payload

Linker hub · SMILES 확보 · 패밀리 12종 · 고관심 계열

LowAcyl hydrazone linker

Calicheamicin enediyne payload family · Linker · ADC payload

Linker hub · SMILES 확보 · 고관심 계열

LowVal-Ala PBD linker

PBD dimer ADC payload family · Linker · ADC payload

Linker hub · SMILES 확보 · 고관심 계열

LowDuocarmycin Val-Cit linker node

Duocarmycin CPI ADC payload series · Linker · ADC payload

Linker hub · SMILES 확보 · 고관심 계열

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