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 · CNS

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 1파생 후보 61 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		Diazepam (Valium) Benzodiazepine GABA-A modulators · Drug	Anxiolytic · GABA	92	Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

MedDiazepam (Valium)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Alprazolam (Xanax) Benzodiazepine GABA-A modulators · Drug	Anxiolytic · GABA	88	Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
Med		Clonazepam (Klonopin) Benzodiazepine GABA-A modulators · Drug	Anxiolytic · GABA	88	Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedAlprazolam (Xanax)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedClonazepam (Klonopin)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

LowLow exploration priority3

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		Lorazepam (Ativan) Benzodiazepine GABA-A modulators · Drug	Anxiolytic · GABA	66	Drug · SMILES 확보 · Core 유사 81%
Low		Methyl-substituted analog Benzodiazepine GABA-A modulators · Derivative	Anxiolytic · GABA	58	Derivative · SMILES 확보 · Core 유사 74%
Low		Midazolam (Versed) Benzodiazepine GABA-A modulators · Drug	Anxiolytic · GABA	52	Drug · SMILES 확보

LowLorazepam (Ativan)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · Core 유사 81%

LowMethyl-substituted analog

Benzodiazepine GABA-A modulators · Derivative · Anxiolytic · GABA

Derivative · SMILES 확보 · Core 유사 74%

LowMidazolam (Versed)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보

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 5:36:19 · 캐시 5분 · 전체 패밀리