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.

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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 44파생 후보 15439 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		Sotorasib KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	56	패밀리 core · SMILES 확보

MedSotorasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Daraxonrasib Daraxonrasib · RAS(ON) · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보
Med		MRTX1133 KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보

MedDaraxonrasib

Daraxonrasib · RAS(ON) · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

MedMRTX1133

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

LowLow exploration priority2

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		SMCC Daraxonrasib · RAS(ON) · Linker	KRAS inhibitor	38	Linker hub · SMILES 확보
Low		Sulfo-SPDB Daraxonrasib · RAS(ON) · Linker	KRAS inhibitor	38	Linker hub · SMILES 확보

LowSMCC

Daraxonrasib · RAS(ON) · Linker · KRAS inhibitor

Linker hub · SMILES 확보

LowSulfo-SPDB

Daraxonrasib · RAS(ON) · Linker · KRAS inhibitor

Linker hub · 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 7:04:43 · 캐시 5분 · 전체 패밀리

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.

Core 후보 44파생 후보 15439 패밀리

High exploration priority

Structure

Class

Exploration Score

Factors

Med

Sotorasib

KRAS G12C inhibitor chemical landscape · Drug

KRAS inhibitor

패밀리 core · SMILES 확보

High exploration priority

Structure

Class

Exploration Score

Factors

Med

Daraxonrasib

Daraxonrasib · RAS(ON) · Drug

KRAS inhibitor

패밀리 core · SMILES 확보

Med

MRTX1133

KRAS G12D / RAS(ON) inhibitor series · Drug

KRAS inhibitor

패밀리 core · SMILES 확보

High exploration priority

Structure

Class

Exploration Score

Factors

Low

SMCC

Daraxonrasib · RAS(ON) · Linker

KRAS inhibitor

Linker hub · SMILES 확보

Low

Sulfo-SPDB

Daraxonrasib · RAS(ON) · Linker

KRAS inhibitor

Linker hub · 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.

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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 44파생 후보 15439 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		Sotorasib KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	56	패밀리 core · SMILES 확보

MedSotorasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Daraxonrasib Daraxonrasib · RAS(ON) · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보
Med		MRTX1133 KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보

MedDaraxonrasib

Daraxonrasib · RAS(ON) · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

MedMRTX1133

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

LowLow exploration priority2

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		SMCC Daraxonrasib · RAS(ON) · Linker	KRAS inhibitor	38	Linker hub · SMILES 확보
Low		Sulfo-SPDB Daraxonrasib · RAS(ON) · Linker	KRAS inhibitor	38	Linker hub · SMILES 확보

LowSMCC

Daraxonrasib · RAS(ON) · Linker · KRAS inhibitor

Linker hub · SMILES 확보

LowSulfo-SPDB

Daraxonrasib · RAS(ON) · Linker · KRAS inhibitor

Linker hub · 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 7:04:43 · 캐시 5분 · 전체 패밀리

Exploration Score · catalog ranks

Core structure exploration tiers

MedMedium exploration priority1

MedMedium exploration priority2

LowLow exploration priority2

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Core structure exploration tiers

MedMedium exploration priority1

MedMedium exploration priority2

LowLow exploration priority2

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Core structure exploration tiers

MedMedium exploration priority1

MedMedium exploration priority2

LowLow exploration priority2

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins