Exploration rankings

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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 44파생 후보 15439 패밀리

Core 구조 파생 구조 구조 탐색

MedMedium exploration priority4

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Edaravone ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보
Med	Riluzole ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보
Med	Sodium phenylbutyrate ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보
Med	Taurursodiol ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보

MedEdaravone

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

MedRiluzole

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

MedSodium phenylbutyrate

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

MedTaurursodiol

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

Actual weights, formula and input limits

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
Approval, clinical and lead tag bonuses have been removed.

Explore tab

sparse SAR, cross-scaffold pairs, expansion leaves
weakly linked nodes and catalog-coverage 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. 10. 28. 오후 7:56:28 · 캐시 5분 · 전체 패밀리

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.

Core 후보 44파생 후보 15439 패밀리

High exploration priority

Structure

Class

Exploration Score

Factors

Med

Edaravone

ALS neuroprotectant series · Drug

ALS

Drug · SMILES 확보

Med

Riluzole

ALS neuroprotectant series · Drug

ALS

Drug · SMILES 확보

Med

Sodium phenylbutyrate

ALS neuroprotectant series · Drug

ALS

Drug · SMILES 확보

Med

Taurursodiol

ALS neuroprotectant series · Drug

ALS

Drug · SMILES 확보

Exploration score method

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
Approval, clinical and lead tag bonuses have been removed.

Explore tab

sparse SAR, cross-scaffold pairs, expansion leaves
weakly linked nodes and catalog-coverage 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.

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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 44파생 후보 15439 패밀리

Core 구조 파생 구조 구조 탐색

MedMedium exploration priority4

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Edaravone ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보
Med	Riluzole ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보
Med	Sodium phenylbutyrate ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보
Med	Taurursodiol ALS neuroprotectant series · Drug	ALS	40	Drug · SMILES 확보

MedEdaravone

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

MedRiluzole

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

MedSodium phenylbutyrate

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

MedTaurursodiol

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

Actual weights, formula and input limits

Exploration score method

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
Approval, clinical and lead tag bonuses have been removed.

Explore tab

sparse SAR, cross-scaffold pairs, expansion leaves
weakly linked nodes and catalog-coverage 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. 10. 28. 오후 7:56:28 · 캐시 5분 · 전체 패밀리

Exploration Score · catalog ranks

Derivative structure exploration tiers

MedMedium exploration priority4

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Derivative structure exploration tiers

MedMedium exploration priority4

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Derivative structure exploration tiers

MedMedium exploration priority4

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins