Catalog exploration ranks

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.

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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		Daraxonrasib core (acrylic warhead scaffold) Daraxonrasib scaffold family · Scaffold	KRAS inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighDaraxonrasib core (acrylic warhead scaffold)

Daraxonrasib scaffold family · Scaffold · KRAS inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority2

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		KRAS G12C warhead (acrylamide pharmacophore) KRAS G12C inhibitor chemical landscape · Scaffold	KRAS inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		KRAS G12D core scaffold KRAS G12D / RAS(ON) inhibitor series · Scaffold	KRAS inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedKRAS G12C warhead (acrylamide pharmacophore)

KRAS G12C inhibitor chemical landscape · Scaffold · KRAS inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedKRAS G12D core scaffold

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

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority3

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Dara-P1 (ADC payload) Daraxonrasib scaffold family · Payload	KRAS inhibitor	68	Payload core · SMILES 확보 · 패밀리 15종 · 파생 2건
Med	Dara-P2 (ADC payload) Daraxonrasib scaffold family · Payload	KRAS inhibitor	68	Payload core · SMILES 확보 · 패밀리 15종 · 파생 2건
Med	Dara-P3 (next-gen payload) Daraxonrasib scaffold family · Payload	KRAS inhibitor	65	Payload core · SMILES 확보 · 패밀리 15종 · 고관심 계열

MedDara-P1 (ADC payload)

Daraxonrasib scaffold family · Payload · KRAS inhibitor

Payload core · SMILES 확보 · 패밀리 15종 · 파생 2건

MedDara-P2 (ADC payload)

Daraxonrasib scaffold family · Payload · KRAS inhibitor

Payload core · SMILES 확보 · 패밀리 15종 · 파생 2건

MedDara-P3 (next-gen payload)

Daraxonrasib scaffold family · Payload · KRAS inhibitor

Payload core · SMILES 확보 · 패밀리 15종 · 고관심 계열

LowLow exploration priority4

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

High exploration priority	Structure	Class	Exploration Score	Factors
Low	KRAS-targeted payload analog 1 KRAS G12C inhibitor chemical landscape · Payload	KRAS inhibitor	61	Payload core · SMILES 확보 · 패밀리 13종 · 고관심 계열
Low	SMCC Daraxonrasib scaffold family · Linker	KRAS inhibitor	60	Linker hub · SMILES 확보 · 패밀리 15종 · 고관심 계열
Low	Sulfo-SPDB Daraxonrasib scaffold family · Linker	KRAS inhibitor	60	Linker hub · SMILES 확보 · 패밀리 15종 · 고관심 계열
Low	Mc-VC-PABC Daraxonrasib scaffold family · Linker	KRAS inhibitor	58	Linker hub · SMILES 확보 · 패밀리 15종 · 고관심 계열

LowKRAS-targeted payload analog 1

KRAS G12C inhibitor chemical landscape · Payload · KRAS inhibitor

Payload core · SMILES 확보 · 패밀리 13종 · 고관심 계열

LowSMCC

Daraxonrasib scaffold family · Linker · KRAS inhibitor

Linker hub · SMILES 확보 · 패밀리 15종 · 고관심 계열

LowSulfo-SPDB

Daraxonrasib scaffold family · Linker · KRAS inhibitor

Linker hub · SMILES 확보 · 패밀리 15종 · 고관심 계열

LowMc-VC-PABC

Daraxonrasib scaffold family · Linker · KRAS inhibitor

Linker hub · SMILES 확보 · 패밀리 15종 · 고관심 계열

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 4:01:58 · 캐시 5분 · 전체 패밀리