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		Erlotinib (Tarceva) EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	94	Drug · SMILES 확보 · 승인·상용 · Core 유사 85%

HighErlotinib (Tarceva)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 85%

MedMedium exploration priority2

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Gefitinib (Iressa) EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	94	Drug · SMILES 확보 · 승인·상용 · Core 유사 85%
Med		Osimertinib (Tagrisso) EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	94	Drug · SMILES 확보 · 승인·상용 · Core 유사 88%

MedGefitinib (Iressa)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 85%

MedOsimertinib (Tagrisso)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 88%

MedMedium exploration priority3

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Afatinib (Gilotrif) EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	88	Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med		Dacomitinib (Vizimpro) EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	88	Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med		Lazertinib (Lazcluze) EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	78	Drug · SMILES 확보 · 승인·상용

MedAfatinib (Gilotrif)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedDacomitinib (Vizimpro)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedLazertinib (Lazcluze)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용

LowLow exploration priority4

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		EGFR C797S-resistance analog EGFR tyrosine kinase inhibitor series · Derivative	EGFR TKI	64	Derivative · SMILES 확보 · Core 유사 88%
Low		EGFR morpholine SAR analog EGFR tyrosine kinase inhibitor series · Derivative	EGFR TKI	62	Derivative · SMILES 확보 · Core 유사 76%
Low		EGFR SAR analog (acrylamide branch) EGFR tyrosine kinase inhibitor series · Derivative	EGFR TKI	61	Derivative · SMILES 확보 · Core 유사 74%
Low		Osimertinib active metabolite (AZ7550) EGFR tyrosine kinase inhibitor series · Derivative	EGFR TKI	60	Derivative · SMILES 확보 · Core 유사 67%

LowEGFR C797S-resistance analog

EGFR tyrosine kinase inhibitor series · Derivative · EGFR TKI

Derivative · SMILES 확보 · Core 유사 88%

LowEGFR morpholine SAR analog

EGFR tyrosine kinase inhibitor series · Derivative · EGFR TKI

Derivative · SMILES 확보 · Core 유사 76%

LowEGFR SAR analog (acrylamide branch)

EGFR tyrosine kinase inhibitor series · Derivative · EGFR TKI

Derivative · SMILES 확보 · Core 유사 74%

LowOsimertinib active metabolite (AZ7550)

EGFR tyrosine kinase inhibitor series · Derivative · EGFR TKI

Derivative · SMILES 확보 · Core 유사 67%

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 4:41:52 · 캐시 5분 · 전체 패밀리