StructureMoaOncology · CNS · cardio-metabolic · ADC catalog
Catalog exploration

Exploration Score · catalog ranks

Rule-based Catalog Exploration Score for pharmacophore cores and drug/derivative nodes. Not an efficacy prediction.

Refresh analysis

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.

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.

How similarity is calculated · How clustering works · How exploration priority is scored

전체 도메인신경 하이라이트Chemometric Deep Analysis →
Core 후보 44파생 후보 15439 패밀리
Core 구조파생 구조구조 탐색

치료 영역 · 계열

전체KRAS inhibitor (11)TOP1 inhibitor (9)Parkinson (9)ADC payload (7)RET / MET / NTRK TKI (7)EGFR TKI (6)GLP-1 / incretin (6)Antidepressant · SSRI/SNRI (6)ADHD (6)Sleep · hypnotic (6)BRAF / MEK (5)BCR-ABL TKI (5)PI3K / AKT / mTOR (5)JAK inhibitor (5)Anxiolytic · GABA (5)Antiepileptic · AED (5)Neuropathic · gabapentinoid (5)Migraine · triptan (5)PARP inhibitor (4)BTK inhibitor (4)ALK / ROS1 TKI (4)BCL-2 inhibitor (4)SGLT2 inhibitor (4)Statin / HMG-CoA (4)Cognition · dementia (4)ALS (4)Antipsychotic (4)MS · S1P (4)Maytansinoid (3)CDK4/6 inhibitor (3)Taxane / microtubule (3)Migraine · CGRP gepant (3)PROTAC / degrader (2)PCSK9 / LDL-C (2)

HighHigh exploration priority18

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

High exploration priority2DStructureClassExploration ScoreFactors
High
Liraglutide
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin68Drug · SMILES 확보 · Core 유사 84%
High
Semaglutide
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin68Drug · SMILES 확보 · Core 유사 84%
High
Survodutide
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin65Drug · SMILES 확보 · Core 유사 72%
High
Tirzepatide
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin65Drug · SMILES 확보 · Core 유사 72%
High
Exenatide
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin64Drug · SMILES 확보 · Core 유사 67%
High
Lisaftoclax
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor63Drug · SMILES 확보 · Core 유사 77%
High
Venetoclax
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor63Drug · SMILES 확보 · Core 유사 77%
High
Afatinib
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI62Drug · SMILES 확보 · 중간 유사도
High
Dacomitinib
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI62Drug · SMILES 확보 · 중간 유사도
High
Dapagliflozin
SGLT2 inhibitor series · Drug
SGLT2 inhibitor62Drug · SMILES 확보 · Core 유사 73%
High
Sotagliflozin
SGLT2 inhibitor series · Drug
SGLT2 inhibitor62Drug · SMILES 확보 · Core 유사 73%
High
Alprazolam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA61Drug · SMILES 확보 · 중간 유사도
High
Diazepam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA61Drug · SMILES 확보 · 중간 유사도
High
Empagliflozin
SGLT2 inhibitor series · Drug
SGLT2 inhibitor61Drug · SMILES 확보 · Core 유사 66%
High
Everolimus
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR61Drug · SMILES 확보 · Core 유사 87%
High
Exatecan
Exatecan / DXd (TOP1 inhibitor) payload family · Drug
TOP1 inhibitor61Drug · SMILES 확보 · Core 유사 76%
High
Gefitinib
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI61Drug · SMILES 확보 · 중간 유사도
High
Sirolimus
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR61Drug · SMILES 확보 · Core 유사 87%
HighLiraglutide

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

Drug · SMILES 확보 · Core 유사 84%

HighSemaglutide

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

Drug · SMILES 확보 · Core 유사 84%

HighSurvodutide

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

Drug · SMILES 확보 · Core 유사 72%

HighTirzepatide

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

Drug · SMILES 확보 · Core 유사 72%

HighExenatide

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

Drug · SMILES 확보 · Core 유사 67%

HighLisaftoclax

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

Drug · SMILES 확보 · Core 유사 77%

HighVenetoclax

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

Drug · SMILES 확보 · Core 유사 77%

HighAfatinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 중간 유사도

HighDacomitinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 중간 유사도

HighDapagliflozin

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · Core 유사 73%

HighSotagliflozin

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · Core 유사 73%

HighAlprazolam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

HighDiazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

HighEmpagliflozin

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · Core 유사 66%

HighEverolimus

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

Drug · SMILES 확보 · Core 유사 87%

HighExatecan

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

Drug · SMILES 확보 · Core 유사 76%

HighGefitinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 중간 유사도

HighSirolimus

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

Drug · SMILES 확보 · Core 유사 87%

MedMedium exploration priority31

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

High exploration priority2DStructureClassExploration ScoreFactors
Med
Cabazitaxel
Taxane diterpenoid series · Drug
Taxane / microtubule60Drug · SMILES 확보 · Core 유사 79%
Med
Docetaxel
Taxane diterpenoid series · Drug
Taxane / microtubule60Drug · SMILES 확보 · Core 유사 79%
Med
Irinotecan
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · 중간 유사도
Med
Paclitaxel
Taxane diterpenoid series · Drug
Taxane / microtubule60Drug · SMILES 확보 · Core 유사 77%
Med
Rubitecan
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · 중간 유사도
Med
SN-38
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · Core 유사 66%
Med
Sumatriptan
Migraine triptan series · Drug
Migraine · triptan60Drug · SMILES 확보 · 중간 유사도
Med
Topotecan
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · Core 유사 66%
Med
Zolmitriptan
Migraine triptan series · Drug
Migraine · triptan60Drug · SMILES 확보 · 중간 유사도
Med
Atogepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant59Drug · SMILES 확보 · Core 유사 81%
Med
Imatinib
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI59Drug · SMILES 확보 · 중간 유사도
Med
Lazertinib
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI59Drug · SMILES 확보 · 중간 유사도
Med
Midazolam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA59Drug · SMILES 확보 · 중간 유사도
Med
Rizatriptan
Migraine triptan series · Drug
Migraine · triptan59Drug · SMILES 확보 · 중간 유사도
Med
Ubrogepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant59Drug · SMILES 확보 · Core 유사 81%
Med
Sonrotoclax
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor58Drug · SMILES 확보 · 중간 유사도
Med
Baricitinib
JAK inhibitor chemical series · Drug
JAK inhibitor57Drug · SMILES 확보 · 중간 유사도
Med
Clonazepam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA57Drug · SMILES 확보 · 중간 유사도
Med
Eletriptan
Migraine triptan series · Drug
Migraine · triptan57Drug · SMILES 확보 · 중간 유사도
Med
Garsorasib
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor57Drug · SMILES 확보 · 중간 유사도
Med
Lorazepam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA57Drug · SMILES 확보 · 중간 유사도
Med
Naratriptan
Migraine triptan series · Drug
Migraine · triptan57Drug · SMILES 확보 · 중간 유사도
Med
Nilotinib
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI57Drug · SMILES 확보 · 중간 유사도
Med
Osimertinib
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI57Drug · SMILES 확보 · 중간 유사도
Med
Ponatinib
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI57Drug · SMILES 확보
Med
Sotorasib
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor57Drug · SMILES 확보 · 중간 유사도
Med
Carbidopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson56Drug · SMILES 확보 · 중간 유사도
Med
Erlotinib
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI56Drug · SMILES 확보 · 중간 유사도
Med
Levodopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson56Drug · SMILES 확보 · 중간 유사도
Med
Palbociclib
CDK4/6 inhibitor chemical series · Drug
CDK4/6 inhibitor56Drug · SMILES 확보 · 중간 유사도
Med
Ribociclib
CDK4/6 inhibitor chemical series · Drug
CDK4/6 inhibitor56Drug · SMILES 확보 · 중간 유사도
MedCabazitaxel

Taxane diterpenoid series · Drug · Taxane / microtubule

Drug · SMILES 확보 · Core 유사 79%

MedDocetaxel

Taxane diterpenoid series · Drug · Taxane / microtubule

Drug · SMILES 확보 · Core 유사 79%

MedIrinotecan

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

Drug · SMILES 확보 · 중간 유사도

MedPaclitaxel

Taxane diterpenoid series · Drug · Taxane / microtubule

Drug · SMILES 확보 · Core 유사 77%

MedRubitecan

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

Drug · SMILES 확보 · 중간 유사도

MedSN-38

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

Drug · SMILES 확보 · Core 유사 66%

MedSumatriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedTopotecan

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

Drug · SMILES 확보 · Core 유사 66%

MedZolmitriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedAtogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · Core 유사 81%

MedImatinib

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

Drug · SMILES 확보 · 중간 유사도

MedLazertinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 중간 유사도

MedMidazolam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

MedRizatriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedUbrogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · Core 유사 81%

MedSonrotoclax

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

Drug · SMILES 확보 · 중간 유사도

MedBaricitinib

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 중간 유사도

MedClonazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

MedEletriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedGarsorasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 중간 유사도

MedLorazepam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

MedNaratriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

MedNilotinib

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

Drug · SMILES 확보 · 중간 유사도

MedOsimertinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 중간 유사도

MedPonatinib

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

Drug · SMILES 확보

MedSotorasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 중간 유사도

MedCarbidopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 중간 유사도

MedErlotinib

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 중간 유사도

MedLevodopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 중간 유사도

MedPalbociclib

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

Drug · SMILES 확보 · 중간 유사도

MedRibociclib

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

Drug · SMILES 확보 · 중간 유사도

MedMedium exploration priority46

Mid-pool Exploration Score (X-B bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
SN-38
Exatecan / DXd (TOP1 inhibitor) payload family · Drug
TOP1 inhibitor56Drug · SMILES 확보 · 중간 유사도
Med
Canagliflozin
SGLT2 inhibitor series · Drug
SGLT2 inhibitor55Drug · SMILES 확보 · 중간 유사도
Med
Divarasib
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor55Drug · SMILES 확보
Med
Navitoclax
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor55Drug · SMILES 확보 · 중간 유사도
Med
Ruxolitinib
JAK inhibitor chemical series · Drug
JAK inhibitor55Drug · SMILES 확보 · 중간 유사도
Med
Amphetamine
ADHD stimulant / non-stimulant series · Drug
ADHD54Drug · SMILES 확보 · 중간 유사도
Med
Ibrutinib
BTK inhibitor chemical series · Drug
BTK inhibitor54Drug · SMILES 확보 · 중간 유사도
Med
Lisdexamfetamine
ADHD stimulant / non-stimulant series · Drug
ADHD54Drug · SMILES 확보 · 중간 유사도
Med
Zanubrutinib
BTK inhibitor chemical series · Drug
BTK inhibitor54Drug · SMILES 확보 · 중간 유사도
Med
Tofacitinib
JAK inhibitor chemical series · Drug
JAK inhibitor53Drug · SMILES 확보
Med
Asciminib
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI52Drug · SMILES 확보
Med
Pravastatin
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA52Drug · SMILES 확보
Med
Atorvastatin
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA51Drug · SMILES 확보
Med
Olomorasib
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor51Drug · SMILES 확보
Med
Quetiapine
Atypical antipsychotic series · Drug
Antipsychotic51Drug · SMILES 확보
Med
RMC-6236
KRAS G12D / RAS(ON) inhibitor series · Drug
KRAS inhibitor51Drug · SMILES 확보 · 중간 유사도
Med
RMC-9805
KRAS G12D / RAS(ON) inhibitor series · Drug
KRAS inhibitor51Drug · SMILES 확보 · 중간 유사도
Med
Safinamide
Parkinson dopaminergic / MAO-B series · Drug
Parkinson51Drug · SMILES 확보
Med
Atomoxetine
ADHD stimulant / non-stimulant series · Drug
ADHD50Drug · SMILES 확보
Med
Daridorexant
Sleep / hypnotic series · Drug
Sleep · hypnotic50Drug · SMILES 확보
Med
Dasatinib
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI50Drug · SMILES 확보
Med
Larotrectinib
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI50Drug · SMILES 확보
Med
Methylphenidate
ADHD stimulant / non-stimulant series · Drug
ADHD50Drug · SMILES 확보
Med
Repotrectinib
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI50Drug · SMILES 확보
Med
Simvastatin
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA50Drug · SMILES 확보
Med
Suvorexant
Sleep / hypnotic series · Drug
Sleep · hypnotic50Drug · SMILES 확보
Med
Encorafenib
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK49Drug · SMILES 확보
Med
Olanzapine
Atypical antipsychotic series · Drug
Antipsychotic49Drug · SMILES 확보
Med
Rasagiline
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Ropinirole
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Rosuvastatin
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA49Drug · SMILES 확보
Med
Rotigotine
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Selegiline
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Upadacitinib
JAK inhibitor chemical series · Drug
JAK inhibitor49Drug · SMILES 확보
Med
Abemaciclib
CDK4/6 inhibitor chemical series · Drug
CDK4/6 inhibitor48Drug · SMILES 확보
Med
Adagrasib
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor48Drug · SMILES 확보
Med
Cobimetinib
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK48Drug · SMILES 확보
Med
Eszopiclone
Sleep / hypnotic series · Drug
Sleep · hypnotic48Drug · SMILES 확보
Med
Fluoxetine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI48Drug · SMILES 확보
Med
Fluvoxamine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI48Drug · SMILES 확보
Med
Lemborexant
Sleep / hypnotic series · Drug
Sleep · hypnotic48Drug · SMILES 확보
Med
Trametinib
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK48Drug · SMILES 확보
Med
Acalabrutinib
BTK inhibitor chemical series · Drug
BTK inhibitor47Drug · SMILES 확보
Med
Aripiprazole
Atypical antipsychotic series · Drug
Antipsychotic47Drug · SMILES 확보
Med
ARV-110
PROTAC / bifunctional degrader series · Drug
PROTAC / degrader47Drug · SMILES 확보
Med
ARV-471
PROTAC / bifunctional degrader series · Drug
PROTAC / degrader47Drug · SMILES 확보
MedSN-38

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

Drug · SMILES 확보 · 중간 유사도

MedCanagliflozin

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · 중간 유사도

MedDivarasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보

MedNavitoclax

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

Drug · SMILES 확보 · 중간 유사도

MedRuxolitinib

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 중간 유사도

MedAmphetamine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 중간 유사도

MedIbrutinib

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보 · 중간 유사도

MedLisdexamfetamine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 중간 유사도

MedZanubrutinib

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보 · 중간 유사도

MedTofacitinib

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보

MedAsciminib

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

Drug · SMILES 확보

MedPravastatin

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

Drug · SMILES 확보

MedAtorvastatin

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

Drug · SMILES 확보

MedOlomorasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보

MedQuetiapine

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

MedRMC-6236

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

Drug · SMILES 확보 · 중간 유사도

MedRMC-9805

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

Drug · SMILES 확보 · 중간 유사도

MedSafinamide

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedAtomoxetine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

MedDaridorexant

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedDasatinib

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

Drug · SMILES 확보

MedLarotrectinib

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

Drug · SMILES 확보

MedMethylphenidate

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

MedRepotrectinib

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

Drug · SMILES 확보

MedSimvastatin

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

Drug · SMILES 확보

MedSuvorexant

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedEncorafenib

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

Drug · SMILES 확보

MedOlanzapine

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

MedRasagiline

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedRopinirole

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedRosuvastatin

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

Drug · SMILES 확보

MedRotigotine

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedSelegiline

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedUpadacitinib

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보

MedAbemaciclib

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

Drug · SMILES 확보

MedAdagrasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보

MedCobimetinib

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

Drug · SMILES 확보

MedEszopiclone

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedFluoxetine

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

Drug · SMILES 확보

MedFluvoxamine

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

Drug · SMILES 확보

MedLemborexant

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

MedTrametinib

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

Drug · SMILES 확보

MedAcalabrutinib

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보

MedAripiprazole

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

MedARV-110

PROTAC / bifunctional degrader series · Drug · PROTAC / degrader

Drug · SMILES 확보

MedARV-471

PROTAC / bifunctional degrader series · Drug · PROTAC / degrader

Drug · SMILES 확보

LowLow exploration priority59

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

High exploration priority2DStructureClassExploration ScoreFactors
Low
Dabrafenib
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK47Drug · SMILES 확보
Low
Enlicitide
PCSK9 inhibitor chemical & modality series · Drug
PCSK9 / LDL-C47Drug · SMILES 확보
Low
Gabapentin
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid47Drug · SMILES 확보
Low
Pirtobrutinib
BTK inhibitor chemical series · Drug
BTK inhibitor47Drug · SMILES 확보
Low
Pregabalin
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid47Drug · SMILES 확보
Low
Vemurafenib
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK47Drug · SMILES 확보
Low
Olaparib
PARP inhibitor chemical series · Drug
PARP inhibitor46Drug · SMILES 확보
Low
Talazoparib
PARP inhibitor chemical series · Drug
PARP inhibitor46Drug · SMILES 확보
Low
Capmatinib
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI42Drug · SMILES 확보
Low
Entacapone
Parkinson dopaminergic / MAO-B series · Drug
Parkinson42Drug · SMILES 확보
Low
Entrectinib
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI42Drug · SMILES 확보
Low
Pralsetinib
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI42Drug · SMILES 확보
Low
Pramipexole
Parkinson dopaminergic / MAO-B series · Drug
Parkinson42Drug · SMILES 확보
Low
Selpercatinib
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI42Drug · SMILES 확보
Low
Tepotinib
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI42Drug · SMILES 확보
Low
Escitalopram
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Low
Guanfacine
ADHD stimulant / non-stimulant series · Drug
ADHD41Drug · SMILES 확보
Low
MK-0616
PCSK9 inhibitor chemical & modality series · Derivative
PCSK9 / LDL-C41Derivative · SMILES 확보
Low
Orforglipron
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin41Drug · SMILES 확보
Low
Paroxetine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Low
Sertraline
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Low
Venlafaxine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Low
Viloxazine
ADHD stimulant / non-stimulant series · Drug
ADHD41Drug · SMILES 확보
Low
Zaleplon
Sleep / hypnotic series · Drug
Sleep · hypnotic41Drug · SMILES 확보
Low
Zolpidem
Sleep / hypnotic series · Drug
Sleep · hypnotic41Drug · SMILES 확보
Low
Alectinib
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI40Drug · SMILES 확보
Low
Alpelisib
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR40Drug · SMILES 확보
Low
Brigatinib
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI40Drug · SMILES 확보
Low
Capivasertib
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR40Drug · SMILES 확보
Low
Carbamazepine
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Crizotinib
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI40Drug · SMILES 확보
Low
Donepezil
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Duloxetine
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid40Drug · SMILES 확보
Low
Edaravone
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Fedratinib
JAK inhibitor chemical series · Drug
JAK inhibitor40Drug · SMILES 확보
Low
Fingolimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Galantamine
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Inavolisib
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR40Drug · SMILES 확보
Low
Lamotrigine
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Levetiracetam
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Lorlatinib
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI40Drug · SMILES 확보
Low
Memantine
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Milnacipran
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid40Drug · SMILES 확보
Low
Niraparib
PARP inhibitor chemical series · Drug
PARP inhibitor40Drug · SMILES 확보
Low
Ozanimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Ponesimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Riluzole
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Risperidone
Atypical antipsychotic series · Drug
Antipsychotic40Drug · SMILES 확보
Low
Rivastigmine
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Rucaparib
PARP inhibitor chemical series · Drug
PARP inhibitor40Drug · SMILES 확보
Low
Siponimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Sodium phenylbutyrate
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Tapentadol
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid40Drug · SMILES 확보
Low
Taurursodiol
ALS neuroprotectant series · Drug
ALS40Drug · SMILES 확보
Low
Topiramate
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Valproic acid
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · SMILES 확보
Low
Daraxonrasib
Daraxonrasib · RAS(ON) · Drug
KRAS inhibitor39Drug · SMILES 확보
Low
MRTX1133
KRAS G12D / RAS(ON) inhibitor series · Drug
KRAS inhibitor39Drug · SMILES 확보
Low
Rimegepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant39Drug · SMILES 확보
LowDabrafenib

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

Drug · SMILES 확보

LowEnlicitide

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

Drug · SMILES 확보

LowGabapentin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowPirtobrutinib

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보

LowPregabalin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowVemurafenib

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

Drug · SMILES 확보

LowOlaparib

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보

LowTalazoparib

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보

LowCapmatinib

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

Drug · SMILES 확보

LowEntacapone

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

LowEntrectinib

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

Drug · SMILES 확보

LowPralsetinib

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

Drug · SMILES 확보

LowPramipexole

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

LowSelpercatinib

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

Drug · SMILES 확보

LowTepotinib

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

Drug · SMILES 확보

LowEscitalopram

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

Drug · SMILES 확보

LowGuanfacine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

LowMK-0616

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

Derivative · SMILES 확보

LowOrforglipron

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

Drug · SMILES 확보

LowParoxetine

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

Drug · SMILES 확보

LowSertraline

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

Drug · SMILES 확보

LowVenlafaxine

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

Drug · SMILES 확보

LowViloxazine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

LowZaleplon

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

LowZolpidem

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보

LowAlectinib

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

Drug · SMILES 확보

LowAlpelisib

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

Drug · SMILES 확보

LowBrigatinib

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

Drug · SMILES 확보

LowCapivasertib

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

Drug · SMILES 확보

LowCarbamazepine

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowCrizotinib

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

Drug · SMILES 확보

LowDonepezil

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowDuloxetine

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowEdaravone

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

LowFedratinib

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보

LowFingolimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowGalantamine

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowInavolisib

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

Drug · SMILES 확보

LowLamotrigine

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowLevetiracetam

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowLorlatinib

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

Drug · SMILES 확보

LowMemantine

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowMilnacipran

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowNiraparib

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보

LowOzanimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowPonesimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowRiluzole

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

LowRisperidone

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

LowRivastigmine

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowRucaparib

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보

LowSiponimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowTapentadol

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

LowTaurursodiol

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보

LowTopiramate

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowValproic acid

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowDaraxonrasib

Daraxonrasib · RAS(ON) · Drug · KRAS inhibitor

Drug · SMILES 확보

LowMRTX1133

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

Drug · SMILES 확보

LowRimegepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

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 7:04:03 · 캐시 5분 · 전체 패밀리