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

HighHigh exploration priority6

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

High exploration priority	Structure	Class	Exploration Score	Factors
High	DM1 DM1 / maytansinoid payload family · Payload	Maytansinoid	68	패밀리 core · Payload core · SMILES 확보
High	MMAE MMAE (auristatin) payload family · Payload	ADC payload	66	패밀리 core · Payload core · SMILES 확보
High	SG3199 PBD dimer ADC payload family · Payload	ADC payload	65	패밀리 core · Payload core · SMILES 확보
High	Duocarmycin SA Duocarmycin CPI ADC payload series · Payload	ADC payload	63	패밀리 core · Payload core · SMILES 확보
High	Exenatide GLP-1 / incretin agonist series · Drug	GLP-1 / incretin	59	패밀리 core · SMILES 확보
High	Gefitinib EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	59	패밀리 core · SMILES 확보

HighDM1

DM1 / maytansinoid payload family · Payload · Maytansinoid

패밀리 core · Payload core · SMILES 확보

HighMMAE

MMAE (auristatin) payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

HighSG3199

PBD dimer ADC payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

HighDuocarmycin SA

Duocarmycin CPI ADC payload series · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

HighExenatide

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

패밀리 core · SMILES 확보

HighGefitinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

패밀리 core · SMILES 확보

MedMedium exploration priority10

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

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Diazepam Benzodiazepine GABA-A modulators · Drug	Anxiolytic · GABA	58	패밀리 core · SMILES 확보
Med	Imatinib BCR-ABL TKI chemical series · Drug	BCR-ABL TKI	58	패밀리 core · SMILES 확보
Med	Sumatriptan Migraine triptan series · Drug	Migraine · triptan	58	패밀리 core · SMILES 확보
Med	Levodopa Parkinson dopaminergic / MAO-B series · Drug	Parkinson	57	패밀리 core · SMILES 확보 · 패밀리 9종
Med	Sotorasib KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	56	패밀리 core · SMILES 확보
Med	Empagliflozin SGLT2 inhibitor series · Drug	SGLT2 inhibitor	55	패밀리 core · SMILES 확보
Med	Irinotecan SN-38 / irinotecan (TOP1) small-molecule series · Drug	TOP1 inhibitor	55	패밀리 core · SMILES 확보
Med	Methylphenidate ADHD stimulant / non-stimulant series · Drug	ADHD	55	패밀리 core · SMILES 확보
Med	Venetoclax BCL-2 BH3-mimetic inhibitor series · Drug	BCL-2 inhibitor	55	패밀리 core · SMILES 확보
Med	Exatecan Exatecan / DXd (TOP1 inhibitor) payload family · Drug	TOP1 inhibitor	54	패밀리 core · SMILES 확보

MedDiazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

패밀리 core · SMILES 확보

MedImatinib

BCR-ABL TKI chemical series · Drug · BCR-ABL TKI

패밀리 core · SMILES 확보

MedSumatriptan

Migraine triptan series · Drug · Migraine · triptan

패밀리 core · SMILES 확보

MedLevodopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

패밀리 core · SMILES 확보 · 패밀리 9종

MedSotorasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

MedEmpagliflozin

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

패밀리 core · SMILES 확보

MedIrinotecan

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

패밀리 core · SMILES 확보

MedMethylphenidate

ADHD stimulant / non-stimulant series · Drug · ADHD

패밀리 core · SMILES 확보

MedVenetoclax

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

패밀리 core · SMILES 확보

MedExatecan

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

패밀리 core · SMILES 확보

MedMedium exploration priority15

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Ruxolitinib JAK inhibitor chemical series · Drug	JAK inhibitor	54	패밀리 core · SMILES 확보
Med	Atorvastatin Statin HMG-CoA reductase inhibitor series · Drug	Statin / HMG-CoA	53	패밀리 core · SMILES 확보
Med	Fluoxetine SSRI / SNRI antidepressant series · Drug	Antidepressant · SSRI/SNRI	53	패밀리 core · SMILES 확보
Med	Ibrutinib BTK inhibitor chemical series · Drug	BTK inhibitor	53	패밀리 core · SMILES 확보
Med	Gabapentin Neuropathic gabapentinoid / SNRI series · Drug	Neuropathic · gabapentinoid	52	패밀리 core · SMILES 확보
Med	Paclitaxel Taxane diterpenoid series · Drug	Taxane / microtubule	52	패밀리 core · SMILES 확보
Med	Palbociclib CDK4/6 inhibitor chemical series · Drug	CDK4/6 inhibitor	52	패밀리 core · SMILES 확보
Med	Selpercatinib RET / MET / NTRK oncogene TKI series · Drug	RET / MET / NTRK TKI	52	패밀리 core · SMILES 확보
Med	Vemurafenib BRAF / MEK inhibitor chemical series · Drug	BRAF / MEK	52	패밀리 core · SMILES 확보
Med	Aripiprazole Atypical antipsychotic series · Drug	Antipsychotic	51	패밀리 core · SMILES 확보
Med	Olaparib PARP inhibitor chemical series · Drug	PARP inhibitor	51	패밀리 core · SMILES 확보
Med	Zolpidem Sleep / hypnotic series · Drug	Sleep · hypnotic	51	패밀리 core · SMILES 확보
Med	Alpelisib PI3K / AKT / mTOR inhibitor series · Drug	PI3K / AKT / mTOR	50	패밀리 core · SMILES 확보
Med	Levetiracetam Antiepileptic drug chemical series · Drug	Antiepileptic · AED	50	패밀리 core · SMILES 확보
Med	Ubrogepant CGRP gepant migraine series · Drug	Migraine · CGRP gepant	50	패밀리 core · SMILES 확보

MedRuxolitinib

JAK inhibitor chemical series · Drug · JAK inhibitor

패밀리 core · SMILES 확보

MedAtorvastatin

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

패밀리 core · SMILES 확보

MedFluoxetine

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

패밀리 core · SMILES 확보

MedIbrutinib

BTK inhibitor chemical series · Drug · BTK inhibitor

패밀리 core · SMILES 확보

MedGabapentin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

패밀리 core · SMILES 확보

MedPaclitaxel

Taxane diterpenoid series · Drug · Taxane / microtubule

패밀리 core · SMILES 확보

MedPalbociclib

CDK4/6 inhibitor chemical series · Drug · CDK4/6 inhibitor

패밀리 core · SMILES 확보

MedSelpercatinib

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

패밀리 core · SMILES 확보

MedVemurafenib

BRAF / MEK inhibitor chemical series · Drug · BRAF / MEK

패밀리 core · SMILES 확보

MedAripiprazole

Atypical antipsychotic series · Drug · Antipsychotic

패밀리 core · SMILES 확보

MedOlaparib

PARP inhibitor chemical series · Drug · PARP inhibitor

패밀리 core · SMILES 확보

MedZolpidem

Sleep / hypnotic series · Drug · Sleep · hypnotic

패밀리 core · SMILES 확보

MedAlpelisib

PI3K / AKT / mTOR inhibitor series · Drug · PI3K / AKT / mTOR

패밀리 core · SMILES 확보

MedLevetiracetam

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

패밀리 core · SMILES 확보

MedUbrogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

패밀리 core · SMILES 확보

LowLow exploration priority19

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

High exploration priority	Structure	Class	Exploration Score	Factors
Low	ARV-110 PROTAC / bifunctional degrader series · Drug	PROTAC / degrader	49	패밀리 core · SMILES 확보
Low	Crizotinib ALK / ROS1 TKI chemical series · Drug	ALK / ROS1 TKI	49	패밀리 core · SMILES 확보
Low	Donepezil Cognitive modulator series · Drug	Cognition · dementia	49	패밀리 core · SMILES 확보
Low	Enlicitide PCSK9 inhibitor chemical & modality series · Drug	PCSK9 / LDL-C	49	패밀리 core · SMILES 확보
Low	Fingolimod MS S1P modulator series · Drug	MS · S1P	49	패밀리 core · SMILES 확보
Low	Riluzole ALS neuroprotectant series · Drug	ALS	49	패밀리 core · SMILES 확보
Low	Daraxonrasib Daraxonrasib · RAS(ON) · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보
Low	DXd Exatecan / DXd (TOP1 inhibitor) payload family · Payload	TOP1 inhibitor	48	Payload core · SMILES 확보
Low	MRTX1133 KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보
Low	DM4 DM1 / maytansinoid payload family · Payload	Maytansinoid	46	Payload core · SMILES 확보
Low	MMAF MMAE (auristatin) payload family · Payload	ADC payload	44	Payload core · SMILES 확보
Low	Tesirine PBD dimer ADC payload family · Payload	ADC payload	43	Payload core · SMILES 확보
Low	Seco-duocarmycin Duocarmycin CPI ADC payload series · Payload	ADC payload	41	Payload core · SMILES 확보
Low	SMCC-DM1 DM1 / maytansinoid payload family · Linker	Maytansinoid	40	Linker hub · SMILES 확보
Low	CL2A Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	38	Linker hub · SMILES 확보
Low	GGFG Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	38	Linker hub · SMILES 확보
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
Low	Val-Cit MMAE (auristatin) payload family · Linker	ADC payload	36	Linker hub · SMILES 확보

LowARV-110

PROTAC / bifunctional degrader series · Drug · PROTAC / degrader

패밀리 core · SMILES 확보

LowCrizotinib

ALK / ROS1 TKI chemical series · Drug · ALK / ROS1 TKI

패밀리 core · SMILES 확보

LowDonepezil

Cognitive modulator series · Drug · Cognition · dementia

패밀리 core · SMILES 확보

LowEnlicitide

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

패밀리 core · SMILES 확보

LowFingolimod

MS S1P modulator series · Drug · MS · S1P

패밀리 core · SMILES 확보

LowRiluzole

ALS neuroprotectant series · Drug · ALS

패밀리 core · SMILES 확보

LowDaraxonrasib

Daraxonrasib · RAS(ON) · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

LowDXd

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

Payload core · SMILES 확보

LowMRTX1133

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

패밀리 core · SMILES 확보

LowDM4

DM1 / maytansinoid payload family · Payload · Maytansinoid

Payload core · SMILES 확보

LowMMAF

MMAE (auristatin) payload family · Payload · ADC payload

Payload core · SMILES 확보

LowTesirine

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보

LowSeco-duocarmycin

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보

LowSMCC-DM1

DM1 / maytansinoid payload family · Linker · Maytansinoid

Linker hub · SMILES 확보

LowCL2A

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

Linker hub · SMILES 확보

LowGGFG

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

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

LowVal-Cit

MMAE (auristatin) payload family · Linker · ADC payload

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 6:32:15 · 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.

전체 도메인 신경 하이라이트 Chemometric Deep Analysis →

Core 후보 44파생 후보 15439 패밀리

Core 구조 파생 구조 구조 탐색

HighHigh exploration priority6

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

High exploration priority	Structure	Class	Exploration Score	Factors
High	DM1 DM1 / maytansinoid payload family · Payload	Maytansinoid	68	패밀리 core · Payload core · SMILES 확보
High	MMAE MMAE (auristatin) payload family · Payload	ADC payload	66	패밀리 core · Payload core · SMILES 확보
High	SG3199 PBD dimer ADC payload family · Payload	ADC payload	65	패밀리 core · Payload core · SMILES 확보
High	Duocarmycin SA Duocarmycin CPI ADC payload series · Payload	ADC payload	63	패밀리 core · Payload core · SMILES 확보
High	Exenatide GLP-1 / incretin agonist series · Drug	GLP-1 / incretin	59	패밀리 core · SMILES 확보
High	Gefitinib EGFR tyrosine kinase inhibitor series · Drug	EGFR TKI	59	패밀리 core · SMILES 확보

HighDM1

DM1 / maytansinoid payload family · Payload · Maytansinoid

패밀리 core · Payload core · SMILES 확보

HighMMAE

MMAE (auristatin) payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

HighSG3199

PBD dimer ADC payload family · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

HighDuocarmycin SA

Duocarmycin CPI ADC payload series · Payload · ADC payload

패밀리 core · Payload core · SMILES 확보

HighExenatide

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

패밀리 core · SMILES 확보

HighGefitinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

패밀리 core · SMILES 확보

MedMedium exploration priority10

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

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Diazepam Benzodiazepine GABA-A modulators · Drug	Anxiolytic · GABA	58	패밀리 core · SMILES 확보
Med	Imatinib BCR-ABL TKI chemical series · Drug	BCR-ABL TKI	58	패밀리 core · SMILES 확보
Med	Sumatriptan Migraine triptan series · Drug	Migraine · triptan	58	패밀리 core · SMILES 확보
Med	Levodopa Parkinson dopaminergic / MAO-B series · Drug	Parkinson	57	패밀리 core · SMILES 확보 · 패밀리 9종
Med	Sotorasib KRAS G12C inhibitor chemical landscape · Drug	KRAS inhibitor	56	패밀리 core · SMILES 확보
Med	Empagliflozin SGLT2 inhibitor series · Drug	SGLT2 inhibitor	55	패밀리 core · SMILES 확보
Med	Irinotecan SN-38 / irinotecan (TOP1) small-molecule series · Drug	TOP1 inhibitor	55	패밀리 core · SMILES 확보
Med	Methylphenidate ADHD stimulant / non-stimulant series · Drug	ADHD	55	패밀리 core · SMILES 확보
Med	Venetoclax BCL-2 BH3-mimetic inhibitor series · Drug	BCL-2 inhibitor	55	패밀리 core · SMILES 확보
Med	Exatecan Exatecan / DXd (TOP1 inhibitor) payload family · Drug	TOP1 inhibitor	54	패밀리 core · SMILES 확보

MedDiazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

패밀리 core · SMILES 확보

MedImatinib

BCR-ABL TKI chemical series · Drug · BCR-ABL TKI

패밀리 core · SMILES 확보

MedSumatriptan

Migraine triptan series · Drug · Migraine · triptan

패밀리 core · SMILES 확보

MedLevodopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

패밀리 core · SMILES 확보 · 패밀리 9종

MedSotorasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

MedEmpagliflozin

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

패밀리 core · SMILES 확보

MedIrinotecan

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

패밀리 core · SMILES 확보

MedMethylphenidate

ADHD stimulant / non-stimulant series · Drug · ADHD

패밀리 core · SMILES 확보

MedVenetoclax

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

패밀리 core · SMILES 확보

MedExatecan

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

패밀리 core · SMILES 확보

MedMedium exploration priority15

Mid-pool Exploration Score (X-B bin)

High exploration priority	Structure	Class	Exploration Score	Factors
Med	Ruxolitinib JAK inhibitor chemical series · Drug	JAK inhibitor	54	패밀리 core · SMILES 확보
Med	Atorvastatin Statin HMG-CoA reductase inhibitor series · Drug	Statin / HMG-CoA	53	패밀리 core · SMILES 확보
Med	Fluoxetine SSRI / SNRI antidepressant series · Drug	Antidepressant · SSRI/SNRI	53	패밀리 core · SMILES 확보
Med	Ibrutinib BTK inhibitor chemical series · Drug	BTK inhibitor	53	패밀리 core · SMILES 확보
Med	Gabapentin Neuropathic gabapentinoid / SNRI series · Drug	Neuropathic · gabapentinoid	52	패밀리 core · SMILES 확보
Med	Paclitaxel Taxane diterpenoid series · Drug	Taxane / microtubule	52	패밀리 core · SMILES 확보
Med	Palbociclib CDK4/6 inhibitor chemical series · Drug	CDK4/6 inhibitor	52	패밀리 core · SMILES 확보
Med	Selpercatinib RET / MET / NTRK oncogene TKI series · Drug	RET / MET / NTRK TKI	52	패밀리 core · SMILES 확보
Med	Vemurafenib BRAF / MEK inhibitor chemical series · Drug	BRAF / MEK	52	패밀리 core · SMILES 확보
Med	Aripiprazole Atypical antipsychotic series · Drug	Antipsychotic	51	패밀리 core · SMILES 확보
Med	Olaparib PARP inhibitor chemical series · Drug	PARP inhibitor	51	패밀리 core · SMILES 확보
Med	Zolpidem Sleep / hypnotic series · Drug	Sleep · hypnotic	51	패밀리 core · SMILES 확보
Med	Alpelisib PI3K / AKT / mTOR inhibitor series · Drug	PI3K / AKT / mTOR	50	패밀리 core · SMILES 확보
Med	Levetiracetam Antiepileptic drug chemical series · Drug	Antiepileptic · AED	50	패밀리 core · SMILES 확보
Med	Ubrogepant CGRP gepant migraine series · Drug	Migraine · CGRP gepant	50	패밀리 core · SMILES 확보

MedRuxolitinib

JAK inhibitor chemical series · Drug · JAK inhibitor

패밀리 core · SMILES 확보

MedAtorvastatin

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

패밀리 core · SMILES 확보

MedFluoxetine

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

패밀리 core · SMILES 확보

MedIbrutinib

BTK inhibitor chemical series · Drug · BTK inhibitor

패밀리 core · SMILES 확보

MedGabapentin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

패밀리 core · SMILES 확보

MedPaclitaxel

Taxane diterpenoid series · Drug · Taxane / microtubule

패밀리 core · SMILES 확보

MedPalbociclib

CDK4/6 inhibitor chemical series · Drug · CDK4/6 inhibitor

패밀리 core · SMILES 확보

MedSelpercatinib

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

패밀리 core · SMILES 확보

MedVemurafenib

BRAF / MEK inhibitor chemical series · Drug · BRAF / MEK

패밀리 core · SMILES 확보

MedAripiprazole

Atypical antipsychotic series · Drug · Antipsychotic

패밀리 core · SMILES 확보

MedOlaparib

PARP inhibitor chemical series · Drug · PARP inhibitor

패밀리 core · SMILES 확보

MedZolpidem

Sleep / hypnotic series · Drug · Sleep · hypnotic

패밀리 core · SMILES 확보

MedAlpelisib

PI3K / AKT / mTOR inhibitor series · Drug · PI3K / AKT / mTOR

패밀리 core · SMILES 확보

MedLevetiracetam

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

패밀리 core · SMILES 확보

MedUbrogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

패밀리 core · SMILES 확보

LowLow exploration priority19

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

High exploration priority	Structure	Class	Exploration Score	Factors
Low	ARV-110 PROTAC / bifunctional degrader series · Drug	PROTAC / degrader	49	패밀리 core · SMILES 확보
Low	Crizotinib ALK / ROS1 TKI chemical series · Drug	ALK / ROS1 TKI	49	패밀리 core · SMILES 확보
Low	Donepezil Cognitive modulator series · Drug	Cognition · dementia	49	패밀리 core · SMILES 확보
Low	Enlicitide PCSK9 inhibitor chemical & modality series · Drug	PCSK9 / LDL-C	49	패밀리 core · SMILES 확보
Low	Fingolimod MS S1P modulator series · Drug	MS · S1P	49	패밀리 core · SMILES 확보
Low	Riluzole ALS neuroprotectant series · Drug	ALS	49	패밀리 core · SMILES 확보
Low	Daraxonrasib Daraxonrasib · RAS(ON) · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보
Low	DXd Exatecan / DXd (TOP1 inhibitor) payload family · Payload	TOP1 inhibitor	48	Payload core · SMILES 확보
Low	MRTX1133 KRAS G12D / RAS(ON) inhibitor series · Drug	KRAS inhibitor	48	패밀리 core · SMILES 확보
Low	DM4 DM1 / maytansinoid payload family · Payload	Maytansinoid	46	Payload core · SMILES 확보
Low	MMAF MMAE (auristatin) payload family · Payload	ADC payload	44	Payload core · SMILES 확보
Low	Tesirine PBD dimer ADC payload family · Payload	ADC payload	43	Payload core · SMILES 확보
Low	Seco-duocarmycin Duocarmycin CPI ADC payload series · Payload	ADC payload	41	Payload core · SMILES 확보
Low	SMCC-DM1 DM1 / maytansinoid payload family · Linker	Maytansinoid	40	Linker hub · SMILES 확보
Low	CL2A Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	38	Linker hub · SMILES 확보
Low	GGFG Exatecan / DXd (TOP1 inhibitor) payload family · Linker	TOP1 inhibitor	38	Linker hub · SMILES 확보
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
Low	Val-Cit MMAE (auristatin) payload family · Linker	ADC payload	36	Linker hub · SMILES 확보

LowARV-110

PROTAC / bifunctional degrader series · Drug · PROTAC / degrader

패밀리 core · SMILES 확보

LowCrizotinib

ALK / ROS1 TKI chemical series · Drug · ALK / ROS1 TKI

패밀리 core · SMILES 확보

LowDonepezil

Cognitive modulator series · Drug · Cognition · dementia

패밀리 core · SMILES 확보

LowEnlicitide

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

패밀리 core · SMILES 확보

LowFingolimod

MS S1P modulator series · Drug · MS · S1P

패밀리 core · SMILES 확보

LowRiluzole

ALS neuroprotectant series · Drug · ALS

패밀리 core · SMILES 확보

LowDaraxonrasib

Daraxonrasib · RAS(ON) · Drug · KRAS inhibitor

패밀리 core · SMILES 확보

LowDXd

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

Payload core · SMILES 확보

LowMRTX1133

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

패밀리 core · SMILES 확보

LowDM4

DM1 / maytansinoid payload family · Payload · Maytansinoid

Payload core · SMILES 확보

LowMMAF

MMAE (auristatin) payload family · Payload · ADC payload

Payload core · SMILES 확보

LowTesirine

PBD dimer ADC payload family · Payload · ADC payload

Payload core · SMILES 확보

LowSeco-duocarmycin

Duocarmycin CPI ADC payload series · Payload · ADC payload

Payload core · SMILES 확보

LowSMCC-DM1

DM1 / maytansinoid payload family · Linker · Maytansinoid

Linker hub · SMILES 확보

LowCL2A

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

Linker hub · SMILES 확보

LowGGFG

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

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

LowVal-Cit

MMAE (auristatin) payload family · Linker · ADC payload

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 6:32:15 · 캐시 5분 · 전체 패밀리

Exploration Score · catalog ranks

Core structure exploration tiers

HighHigh exploration priority6

MedMedium exploration priority10

MedMedium exploration priority15

LowLow exploration priority19

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Core structure exploration tiers

HighHigh exploration priority6

MedMedium exploration priority10

MedMedium exploration priority15

LowLow exploration priority19

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins

Exploration Score · catalog ranks

Core structure exploration tiers

HighHigh exploration priority6

MedMedium exploration priority10

MedMedium exploration priority15

LowLow exploration priority19

Exploration score method

Core tab

Derivative tab

Explore tab

Exploration-priority bins