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

MedMedium exploration priority1

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Baricitinib (Olumiant) JAK inhibitor chemical series · Drug	JAK inhibitor	91	Drug · SMILES 확보 · 승인·상용 · Core 유사 80%

MedBaricitinib (Olumiant)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 80%

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Ruxolitinib (Jakafi) JAK inhibitor chemical series · Drug	JAK inhibitor	91	Drug · SMILES 확보 · 승인·상용 · Core 유사 80%
Med		Tofacitinib (Xeljanz) JAK inhibitor chemical series · Drug	JAK inhibitor	88	Drug · SMILES 확보 · 승인·상용 · Core 유사 66%

MedRuxolitinib (Jakafi)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 80%

MedTofacitinib (Xeljanz)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 66%

LowLow exploration priority2

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		Upadacitinib (Rinvoq) JAK inhibitor chemical series · Drug	JAK inhibitor	86	Drug · SMILES 확보 · 승인·상용 · Core 유사 66%
Low		Fedratinib (Inrebic) JAK inhibitor chemical series · Drug	JAK inhibitor	73	Drug · SMILES 확보 · 승인·상용

LowUpadacitinib (Rinvoq)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 66%

LowFedratinib (Inrebic)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용

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 4:41:21 · 캐시 5분 · 전체 패밀리