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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 59파생 후보 24041 패밀리

Core 구조 파생 구조 구조 탐색

HighHigh exploration priority9

Highest Exploration Score percentile in this pool (X-S bin)

High exploration priority	Structure	Class	Exploration Score	Factors
High	4-Anilinoquinazoline EGFR core EGFR tyrosine kinase inhibitor series · Scaffold	EGFR TKI	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	Aminobenzothiazole core ALS neuroprotectant series · Scaffold	ALS	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	Aryloxy-propylamine core SSRI / SNRI antidepressant series · Scaffold	Antidepressant · SSRI/SNRI	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	BTK pyrazolo-pyrimidine core BTK inhibitor chemical series · Scaffold	BTK inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	Catecholamine / amino-acid core Parkinson dopaminergic / MAO-B series · Scaffold	Parkinson	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	Daraxonrasib core (acrylic warhead scaffold) Daraxonrasib scaffold family · Scaffold	KRAS inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	Dolastatin 10 / auristatin core MMAE (auristatin) payload family · Scaffold	ADC payload	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	Gabapentinoid amino-acid core Neuropathic gabapentinoid / SNRI series · Scaffold	Neuropathic · gabapentinoid	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
High	KRAS G12C warhead (acrylamide pharmacophore) KRAS G12C inhibitor chemical landscape · Scaffold	KRAS inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

High4-Anilinoquinazoline EGFR core

EGFR tyrosine kinase inhibitor series · Scaffold · EGFR TKI

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighAminobenzothiazole core

ALS neuroprotectant series · Scaffold · ALS

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighAryloxy-propylamine core

SSRI / SNRI antidepressant series · Scaffold · Antidepressant · SSRI/SNRI

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighBTK pyrazolo-pyrimidine core

BTK inhibitor chemical series · Scaffold · BTK inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighCatecholamine / amino-acid core

Parkinson dopaminergic / MAO-B series · Scaffold · Parkinson

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

HighDolastatin 10 / auristatin core

MMAE (auristatin) payload family · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighGabapentinoid amino-acid core

Neuropathic gabapentinoid / SNRI series · Scaffold · Neuropathic · gabapentinoid

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighKRAS G12C warhead (acrylamide pharmacophore)

KRAS G12C inhibitor chemical landscape · Scaffold · KRAS inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority15

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

High exploration priority	Structure	Class	Exploration Score	Factors
Med	KRAS G12D core scaffold KRAS G12D / RAS(ON) inhibitor series · Scaffold	KRAS inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	N-benzylpiperidine pharmacophore Cognitive modulator series · Scaffold	Cognition · dementia	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	PARP nicotinamide pharmacophore PARP inhibitor chemical series · Scaffold	PARP inhibitor	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	BRAF hinge-binding aryl core BRAF / MEK inhibitor chemical series · Scaffold	BRAF / MEK	99	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Duocarmycin CPI core Duocarmycin CPI ADC payload series · Scaffold	ADC payload	99	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Phenylaminopyrimidine kinase core BCR-ABL TKI chemical series · Scaffold	BCR-ABL TKI	99	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Pyrrolopyrimidine CDK4/6 core CDK4/6 inhibitor chemical series · Scaffold	CDK4/6 inhibitor	99	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	ALK aminopyridine pharmacophore ALK / ROS1 TKI chemical series · Scaffold	ALK / ROS1 TKI	98	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Camptothecin (parent alkaloid) SN-38 / irinotecan (TOP1) small-molecule series · Scaffold	TOP1 inhibitor	98	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Camptothecin / exatecan core Exatecan / DXd (TOP1 inhibitor) payload family · Scaffold	TOP1 inhibitor	97	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Enediyne warhead core Calicheamicin enediyne payload family · Scaffold	ADC payload	96	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	GLP-1 incretin pharmacophore GLP-1 / incretin agonist series · Scaffold	GLP-1 / incretin	96	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	PBD monomer (anthramycin lineage) PBD dimer ADC payload family · Scaffold	ADC payload	96	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	PCSK9-binding macrocyclic peptide pharmacophore PCSK9 inhibitor chemical & modality series · Scaffold	PCSK9 / LDL-C	96	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	1,4-Benzodiazepine core Benzodiazepine GABA-A modulators · Scaffold	Anxiolytic · GABA	95	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

MedN-benzylpiperidine pharmacophore

Cognitive modulator series · Scaffold · Cognition · dementia

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPARP nicotinamide pharmacophore

PARP inhibitor chemical series · Scaffold · PARP inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedBRAF hinge-binding aryl core

BRAF / MEK inhibitor chemical series · Scaffold · BRAF / MEK

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedDuocarmycin CPI core

Duocarmycin CPI ADC payload series · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPhenylaminopyrimidine kinase core

BCR-ABL TKI chemical series · Scaffold · BCR-ABL TKI

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPyrrolopyrimidine CDK4/6 core

CDK4/6 inhibitor chemical series · Scaffold · CDK4/6 inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedALK aminopyridine pharmacophore

ALK / ROS1 TKI chemical series · Scaffold · ALK / ROS1 TKI

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedCamptothecin (parent alkaloid)

SN-38 / irinotecan (TOP1) small-molecule series · Scaffold · TOP1 inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedCamptothecin / exatecan core

Exatecan / DXd (TOP1 inhibitor) payload family · Scaffold · TOP1 inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedEnediyne warhead core

Calicheamicin enediyne payload family · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedGLP-1 incretin pharmacophore

GLP-1 / incretin agonist series · Scaffold · GLP-1 / incretin

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPBD monomer (anthramycin lineage)

PBD dimer ADC payload family · Scaffold · ADC payload

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPCSK9-binding macrocyclic peptide pharmacophore

PCSK9 inhibitor chemical & modality series · Scaffold · PCSK9 / LDL-C

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

Med1,4-Benzodiazepine core

Benzodiazepine GABA-A modulators · Scaffold · Anxiolytic · GABA

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority23

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Bifunctional degrader scaffold (E3 recruiter) PROTAC / bifunctional degrader series · Scaffold	PROTAC / degrader	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Cleavable linker scaffold ADC linker chemical families · Scaffold	ADC linker	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Imidazopyridine pharmacophore Sleep / hypnotic series · Scaffold	Sleep · hypnotic	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Indole tryptamine pharmacophore Migraine triptan series · Scaffold	Migraine · triptan	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Morpholino-pyrimidine PI3K pharmacophore PI3K / AKT / mTOR inhibitor series · Scaffold	PI3K / AKT / mTOR	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Multi-kinase hinge core RET / MET / NTRK oncogene TKI series · Scaffold	RET / MET / NTRK TKI	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Phenethylamine pharmacophore ADHD stimulant / non-stimulant series · Scaffold	ADHD	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Pyrrolidinone carboxamide core Antiepileptic drug chemical series · Scaffold	Antiepileptic · AED	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Sphingosine-like pharmacophore MS S1P modulator series · Scaffold	MS · S1P	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	BH3-mimetic scaffold BCL-2 BH3-mimetic inhibitor series · Scaffold	BCL-2 inhibitor	94	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	C-glucoside SGLT2 pharmacophore SGLT2 inhibitor series · Scaffold	SGLT2 inhibitor	94	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Dihydroxyheptanoate pharmacophore Statin HMG-CoA reductase inhibitor series · Scaffold	Statin / HMG-CoA	94	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Piperazine aryl pharmacophore Atypical antipsychotic series · Scaffold	Antipsychotic	94	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Pyrrolopyrimidine JAK core JAK inhibitor chemical series · Scaffold	JAK inhibitor	94	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	CGRP urea / amide pharmacophore CGRP gepant migraine series · Scaffold	Migraine · CGRP gepant	93	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	Maytansine core DM1 / maytansinoid payload family · Scaffold	Maytansinoid	93	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med	MMAE (monomethyl auristatin E) MMAE (auristatin) payload family · Payload	ADC payload	91	Payload core · SMILES 확보 · 승인·상용 신호 · 패밀리 12종
Med	DXd (deruxtecan payload) Exatecan / DXd (TOP1 inhibitor) payload family · Payload	TOP1 inhibitor	89	Payload core · SMILES 확보 · 승인·상용 신호 · 패밀리 12종
Med	Taxane tetracyclic core Taxane diterpenoid series · Scaffold	Taxane / microtubule	86	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
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
Med	Duocarmycin SA Duocarmycin CPI ADC payload series · Payload	ADC payload	64	Payload core · SMILES 확보 · 파생 2건 · 고관심 계열

MedBifunctional degrader scaffold (E3 recruiter)

PROTAC / bifunctional degrader series · Scaffold · PROTAC / degrader

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedCleavable linker scaffold

ADC linker chemical families · Scaffold · ADC linker

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedImidazopyridine pharmacophore

Sleep / hypnotic series · Scaffold · Sleep · hypnotic

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedIndole tryptamine pharmacophore

Migraine triptan series · Scaffold · Migraine · triptan

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMorpholino-pyrimidine PI3K pharmacophore

PI3K / AKT / mTOR inhibitor series · Scaffold · PI3K / AKT / mTOR

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMulti-kinase hinge core

RET / MET / NTRK oncogene TKI series · Scaffold · RET / MET / NTRK TKI

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPhenethylamine pharmacophore

ADHD stimulant / non-stimulant series · Scaffold · ADHD

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPyrrolidinone carboxamide core

Antiepileptic drug chemical series · Scaffold · Antiepileptic · AED

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedSphingosine-like pharmacophore

MS S1P modulator series · Scaffold · MS · S1P

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedBH3-mimetic scaffold

BCL-2 BH3-mimetic inhibitor series · Scaffold · BCL-2 inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedC-glucoside SGLT2 pharmacophore

SGLT2 inhibitor series · Scaffold · SGLT2 inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedDihydroxyheptanoate pharmacophore

Statin HMG-CoA reductase inhibitor series · Scaffold · Statin / HMG-CoA

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPiperazine aryl pharmacophore

Atypical antipsychotic series · Scaffold · Antipsychotic

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedPyrrolopyrimidine JAK core

JAK inhibitor chemical series · Scaffold · JAK inhibitor

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedCGRP urea / amide pharmacophore

CGRP gepant migraine series · Scaffold · Migraine · CGRP gepant

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMaytansine core

DM1 / maytansinoid payload family · Scaffold · Maytansinoid

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMMAE (monomethyl auristatin E)

MMAE (auristatin) payload family · Payload · ADC payload

Payload core · SMILES 확보 · 승인·상용 신호 · 패밀리 12종

MedDXd (deruxtecan payload)

Exatecan / DXd (TOP1 inhibitor) payload family · Payload · TOP1 inhibitor

Payload core · SMILES 확보 · 승인·상용 신호 · 패밀리 12종

MedTaxane tetracyclic core

Taxane diterpenoid series · Scaffold · Taxane / microtubule

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

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

MedDuocarmycin SA

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보 · 파생 2건 · 고관심 계열

LowLow exploration priority29

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

High exploration priority	Structure	Class	Exploration Score	Factors
Low	MMAF (monomethyl auristatin F) MMAE (auristatin) payload family · Payload	ADC payload	64	Payload core · SMILES 확보 · 패밀리 12종 · 고관심 계열
Low	N-acetyl-γ-calicheamicin Calicheamicin enediyne payload family · Payload	ADC payload	64	Payload core · SMILES 확보 · 파생 2건 · 고관심 계열
Low	SG3199 (PBD dimer warhead) PBD dimer ADC payload family · Payload	ADC payload	64	Payload core · SMILES 확보 · 파생 2건 · 고관심 계열
Low	Auristatin E (parent) MMAE (auristatin) payload family · Scaffold	ADC payload	63	Pharmacophore · SMILES 확보 · 패밀리 12종 · 고관심 계열
Low	DM1 (mertansine) DM1 / maytansinoid payload family · Payload	Maytansinoid	63	Payload core · SMILES 확보 · 패밀리 9종 · 파생 3건
Low	Calicheamicin γ¹ Calicheamicin enediyne payload family · Payload	ADC payload	61	Payload core · SMILES 확보 · 고관심 계열
Low	KRAS-targeted payload analog 1 KRAS G12C inhibitor chemical landscape · Payload	KRAS inhibitor	61	Payload core · SMILES 확보 · 패밀리 13종 · 고관심 계열
Low	Tesirine (SG3249) PBD dimer ADC payload family · Payload	ADC payload	61	Payload core · SMILES 확보 · 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
Low	Seco-duocarmycin Duocarmycin CPI ADC payload series · Payload	ADC payload	56	Payload core · SMILES 확보 · 고관심 계열
Low	DM4 (soravtansine) DM1 / maytansinoid payload family · Payload	Maytansinoid	55	Payload core · SMILES 확보 · 패밀리 9종
Low	SN-38 payload (cross-family) DM1 / maytansinoid payload family · Payload	Maytansinoid	55	Payload core · SMILES 확보 · 패밀리 9종
Low	Val-Cit MMAE (auristatin) payload family · Linker	ADC payload	55	Linker hub · SMILES 확보 · 패밀리 12종 · 고관심 계열
Low	SN-38 ADC linker-payload design SN-38 / irinotecan (TOP1) small-molecule series · Payload	TOP1 inhibitor	53	Payload core · SMILES 확보
Low	Acyl hydrazone linker Calicheamicin enediyne payload family · Linker	ADC payload	52	Linker hub · SMILES 확보 · 고관심 계열
Low	Val-Ala PBD linker PBD dimer ADC payload family · Linker	ADC payload	52	Linker hub · SMILES 확보 · 고관심 계열
Low	Duocarmycin Val-Cit linker node Duocarmycin CPI ADC payload series · Linker	ADC payload	50	Linker hub · SMILES 확보 · 고관심 계열
Low	GGFG (cleavable linker) Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	49	Linker hub · SMILES 확보 · 패밀리 12종
Low	CL2A (lysine-cleavable linker) Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	47	Linker hub · SMILES 확보 · 패밀리 12종
Low	Mc-VC-PABC family ADC linker chemical families · Linker	ADC linker	47	Linker hub · SMILES 확보 · 패밀리 8종
Low	Val-Cit family ADC linker chemical families · Linker	ADC linker	47	Linker hub · SMILES 확보 · 패밀리 8종
Low	CL2A family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종
Low	GGFG family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종
Low	SMCC family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종
Low	Sulfo-SPDB family ADC linker chemical families · Linker	ADC linker	45	Linker hub · SMILES 확보 · 패밀리 8종
Low	SMCC-DM1 (linker-payload) DM1 / maytansinoid payload family · Linker	Maytansinoid	44	Linker hub · SMILES 확보 · 패밀리 9종
Low	Hydrazone family ADC linker chemical families · Linker	ADC linker	43	Linker hub · SMILES 확보 · 패밀리 8종

LowMMAF (monomethyl auristatin F)

MMAE (auristatin) payload family · Payload · ADC payload

Payload core · SMILES 확보 · 패밀리 12종 · 고관심 계열

LowN-acetyl-γ-calicheamicin

Calicheamicin enediyne payload family · Payload · ADC payload

Payload core · SMILES 확보 · 파생 2건 · 고관심 계열

LowSG3199 (PBD dimer warhead)

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보 · 파생 2건 · 고관심 계열

LowAuristatin E (parent)

MMAE (auristatin) payload family · Scaffold · ADC payload

Pharmacophore · SMILES 확보 · 패밀리 12종 · 고관심 계열

LowDM1 (mertansine)

DM1 / maytansinoid payload family · Payload · Maytansinoid

Payload core · SMILES 확보 · 패밀리 9종 · 파생 3건

LowCalicheamicin γ¹

Calicheamicin enediyne payload family · Payload · ADC payload

Payload core · SMILES 확보 · 고관심 계열

LowKRAS-targeted payload analog 1

KRAS G12C inhibitor chemical landscape · Payload · KRAS inhibitor

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

LowTesirine (SG3249)

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보 · 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

LowSeco-duocarmycin

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보 · 고관심 계열

LowDM4 (soravtansine)

DM1 / maytansinoid payload family · Payload · Maytansinoid

Payload core · SMILES 확보 · 패밀리 9종

LowSN-38 payload (cross-family)

DM1 / maytansinoid payload family · Payload · Maytansinoid

Payload core · SMILES 확보 · 패밀리 9종

LowVal-Cit

MMAE (auristatin) payload family · Linker · ADC payload

Linker hub · SMILES 확보 · 패밀리 12종 · 고관심 계열

LowSN-38 ADC linker-payload design

SN-38 / irinotecan (TOP1) small-molecule series · Payload · TOP1 inhibitor

Payload core · SMILES 확보

LowAcyl hydrazone linker

Calicheamicin enediyne payload family · Linker · ADC payload

Linker hub · SMILES 확보 · 고관심 계열

LowVal-Ala PBD linker

PBD dimer ADC payload family · Linker · ADC payload

Linker hub · SMILES 확보 · 고관심 계열

LowDuocarmycin Val-Cit linker node

Duocarmycin CPI ADC payload series · Linker · ADC payload

Linker hub · SMILES 확보 · 고관심 계열

LowGGFG (cleavable linker)

Exatecan / DXd (TOP1 inhibitor) payload family · Linker · TOP1 inhibitor

Linker hub · SMILES 확보 · 패밀리 12종

LowCL2A (lysine-cleavable linker)

Exatecan / DXd (TOP1 inhibitor) payload family · Linker · TOP1 inhibitor

Linker hub · SMILES 확보 · 패밀리 12종

LowMc-VC-PABC family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowVal-Cit family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowCL2A family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowGGFG family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowSMCC family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowSulfo-SPDB family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

LowSMCC-DM1 (linker-payload)

DM1 / maytansinoid payload family · Linker · Maytansinoid

Linker hub · SMILES 확보 · 패밀리 9종

LowHydrazone family

ADC linker chemical families · Linker · ADC linker

Linker hub · SMILES 확보 · 패밀리 8종

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 4:01:55 · 캐시 5분 · 전체 패밀리