BioJungboMoaKRMediMoa
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 · CNS

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 13파생 후보 8113 패밀리
Core 구조파생 구조구조 탐색

치료 영역 · 계열

전체Parkinson (11)ADHD (8)Antidepressant · SSRI/SNRI (8)Sleep · hypnotic (8)ALS (7)Antiepileptic · AED (7)Anxiolytic · GABA (7)MS · S1P (7)Migraine · triptan (7)Neuropathic · gabapentinoid (7)Antipsychotic (6)Cognition · dementia (6)Migraine · CGRP gepant (5)

HighHigh exploration priority9

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

High exploration priority2DStructureClassExploration ScoreFactors
High
Diazepam (Valium)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA92Drug · SMILES 확보 · 승인·상용 · Core 유사 81%
High
Fluoxetine (Prozac)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI90Drug · SMILES 확보 · 승인·상용 · Core 유사 73%
High
Lemborexant (Dayvigo)
Sleep / hypnotic series · Drug
Sleep · hypnotic90Drug · SMILES 확보 · 승인·상용 · Core 유사 71%
High
Rimegepant (Nurtec ODT)
CGRP gepant migraine series · Drug
Migraine · CGRP gepant90Drug · SMILES 확보 · 승인·상용 · Core 유사 82%
High
Zolpidem (Ambien)
Sleep / hypnotic series · Drug
Sleep · hypnotic90Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
High
Alprazolam (Xanax)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA88Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
High
Atogepant (Qulipta)
CGRP gepant migraine series · Drug
Migraine · CGRP gepant88Drug · SMILES 확보 · 승인·상용 · Core 유사 82%
High
Clonazepam (Klonopin)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA88Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
High
Daridorexant (Quviviq)
Sleep / hypnotic series · Drug
Sleep · hypnotic88Drug · SMILES 확보 · 승인·상용 · Core 유사 71%
HighDiazepam (Valium)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

HighFluoxetine (Prozac)

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

Drug · SMILES 확보 · 승인·상용 · Core 유사 73%

HighLemborexant (Dayvigo)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 71%

HighRimegepant (Nurtec ODT)

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · 승인·상용 · Core 유사 82%

HighZolpidem (Ambien)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

HighAlprazolam (Xanax)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

HighAtogepant (Qulipta)

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · 승인·상용 · Core 유사 82%

HighClonazepam (Klonopin)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

HighDaridorexant (Quviviq)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 71%

MedMedium exploration priority16

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

High exploration priority2DStructureClassExploration ScoreFactors
Med
Sertraline (Zoloft)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI88Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Naratriptan (Amerge)
Migraine triptan series · Drug
Migraine · triptan87Drug · SMILES 확보 · 승인·상용 · Core 유사 68%
Med
Ubrogepant (Ubrelvy)
CGRP gepant migraine series · Drug
Migraine · CGRP gepant87Drug · SMILES 확보 · 승인·상용 · Core 유사 79%
Med
Zolmitriptan (Zomig)
Migraine triptan series · Drug
Migraine · triptan87Drug · SMILES 확보 · 승인·상용 · Core 유사 68%
Med
Ozanimod (Zeposia)
MS S1P modulator series · Drug
MS · S1P86Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Paroxetine (Paxil)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI86Drug · SMILES 확보 · 승인·상용 · Core 유사 65%
Med
Ponesimod (Ponvory)
MS S1P modulator series · Drug
MS · S1P86Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Suvorexant (Belsomra)
Sleep / hypnotic series · Drug
Sleep · hypnotic86Drug · SMILES 확보 · 승인·상용 · Core 유사 65%
Med
Zaleplon (Sonata)
Sleep / hypnotic series · Drug
Sleep · hypnotic86Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Gabapentin (Neurontin)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Rasagiline (Azilect)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Selegiline (Eldepryl)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Sumatriptan (Imitrex)
Migraine triptan series · Drug
Migraine · triptan85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Amphetamine (Adderall component)
ADHD stimulant / non-stimulant series · Drug
ADHD84Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Methylphenidate (Ritalin)
ADHD stimulant / non-stimulant series · Drug
ADHD84Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Eszopiclone (Lunesta)
Sleep / hypnotic series · Drug
Sleep · hypnotic83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
MedSertraline (Zoloft)

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

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedNaratriptan (Amerge)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · Core 유사 68%

MedUbrogepant (Ubrelvy)

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · 승인·상용 · Core 유사 79%

MedZolmitriptan (Zomig)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · Core 유사 68%

MedOzanimod (Zeposia)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedParoxetine (Paxil)

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

Drug · SMILES 확보 · 승인·상용 · Core 유사 65%

MedPonesimod (Ponvory)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSuvorexant (Belsomra)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 65%

MedZaleplon (Sonata)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedGabapentin (Neurontin)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRasagiline (Azilect)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSelegiline (Eldepryl)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSumatriptan (Imitrex)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedMethylphenidate (Ritalin)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedEszopiclone (Lunesta)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedMedium exploration priority25

Mid-pool Exploration Score (X-B bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
Lisdexamfetamine (Vyvanse)
ADHD stimulant / non-stimulant series · Drug
ADHD83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Pregabalin (Lyrica)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Rizatriptan (Maxalt)
Migraine triptan series · Drug
Migraine · triptan83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Pramipexole (Mirapex)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson82Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Risperidone (Risperdal)
Atypical antipsychotic series · Drug
Antipsychotic82Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Rotigotine (Neupro)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson82Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Atomoxetine (Strattera)
ADHD stimulant / non-stimulant series · Drug
ADHD81Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Fingolimod (Gilenya)
MS S1P modulator series · Drug
MS · S1P81Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Siponimod (Mayzent)
MS S1P modulator series · Drug
MS · S1P81Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Duloxetine (Cymbalta)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid80Drug · SMILES 확보 · 승인·상용
Med
Galantamine (Razadyne)
Cognitive modulator series · Drug
Cognition · dementia80Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Milnacipran (Savella)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid80Drug · SMILES 확보 · 승인·상용
Med
Quetiapine (Seroquel)
Atypical antipsychotic series · Drug
Antipsychotic80Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Viloxazine (Qelbree)
ADHD stimulant / non-stimulant series · Drug
ADHD79Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Levodopa (L-DOPA)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson73Drug · SMILES 확보 · 승인·상용
Med
Carbidopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson71Drug · SMILES 확보 · 승인·상용
Med
Entacapone (Comtan)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson71Drug · SMILES 확보 · 승인·상용
Med
Edaravone (Radicava)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
Med
Eletriptan (Relpax)
Migraine triptan series · Drug
Migraine · triptan70Drug · SMILES 확보 · 승인·상용
Med
Fluvoxamine (Luvox)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI70Drug · SMILES 확보 · 승인·상용
Med
Guanfacine (Intuniv)
ADHD stimulant / non-stimulant series · Drug
ADHD70Drug · SMILES 확보 · 승인·상용
Med
Riluzole (Rilutek)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
Med
Sodium phenylbutyrate (Relyvrio component)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
Med
Tapentadol (Nucynta)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid70Drug · SMILES 확보 · 승인·상용
Med
Taurursodiol (Relyvrio component)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
MedLisdexamfetamine (Vyvanse)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedPregabalin (Lyrica)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRizatriptan (Maxalt)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedPramipexole (Mirapex)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRisperidone (Risperdal)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRotigotine (Neupro)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedAtomoxetine (Strattera)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedFingolimod (Gilenya)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSiponimod (Mayzent)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedDuloxetine (Cymbalta)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용

MedGalantamine (Razadyne)

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedMilnacipran (Savella)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용

MedQuetiapine (Seroquel)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedViloxazine (Qelbree)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedLevodopa (L-DOPA)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

MedCarbidopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

MedEntacapone (Comtan)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

MedEdaravone (Radicava)

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보 · 승인·상용

MedEletriptan (Relpax)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용

MedFluvoxamine (Luvox)

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

Drug · SMILES 확보 · 승인·상용

MedGuanfacine (Intuniv)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용

MedRiluzole (Rilutek)

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보 · 승인·상용

MedTapentadol (Nucynta)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용

LowLow exploration priority31

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

High exploration priority2DStructureClassExploration ScoreFactors
Low
Topiramate (Topamax)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED70Drug · SMILES 확보 · 승인·상용
Low
Valproic acid (Depakote)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED70Drug · SMILES 확보 · 승인·상용
Low
Aripiprazole (Abilify)
Atypical antipsychotic series · Drug
Antipsychotic69Drug · SMILES 확보 · 승인·상용
Low
Ropinirole (Requip)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson69Drug · SMILES 확보 · 승인·상용
Low
Safinamide (Xadago)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson69Drug · SMILES 확보 · 승인·상용
Low
Olanzapine (Zyprexa)
Atypical antipsychotic series · Drug
Antipsychotic67Drug · SMILES 확보 · 승인·상용
Low
Lorazepam (Ativan)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA66Drug · SMILES 확보 · Core 유사 81%
Low
Donepezil (Aricept)
Cognitive modulator series · Drug
Cognition · dementia64Drug · SMILES 확보 · Core 유사 67%
Low
Escitalopram (Lexapro)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI64Drug · SMILES 확보 · Core 유사 65%
Low
Carbamazepine (Tegretol)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED60Drug · SMILES 확보 · 중간 유사도
Low
Fluorine-walk analog
SSRI / SNRI antidepressant series · Derivative
Antidepressant · SSRI/SNRI58Derivative · SMILES 확보 · Core 유사 73%
Low
Lamotrigine (Lamictal)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED58Drug · SMILES 확보 · 중간 유사도
Low
Methyl-substituted analog
Benzodiazepine GABA-A modulators · Derivative
Anxiolytic · GABA58Derivative · SMILES 확보 · Core 유사 74%
Low
Demethoxy donepezil analog
Cognitive modulator series · Derivative
Cognition · dementia56Derivative · SMILES 확보 · Core 유사 67%
Low
Rivastigmine (Exelon)
Cognitive modulator series · Drug
Cognition · dementia55Drug · SMILES 확보
Low
Midazolam (Versed)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA52Drug · SMILES 확보
Low
Levetiracetam (Keppra)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED51Drug · SMILES 확보
Low
Venlafaxine (SNRI)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI50Drug · SMILES 확보
Low
Memantine (Namenda)
Cognitive modulator series · Drug
Cognition · dementia48Drug · SMILES 확보
Low
Ethyl homolog analog
Antiepileptic drug chemical series · Derivative
Antiepileptic · AED44Derivative · SMILES 확보
Low
Fluoro-catechol analog
Parkinson dopaminergic / MAO-B series · Derivative
Parkinson39Derivative · SMILES 확보
Low
Des-hydroxy fingolimod analog
MS S1P modulator series · Derivative
MS · S1P38Derivative · SMILES 확보
Low
Des-hydroxy ponesimod analog
MS S1P modulator series · Derivative
MS · S1P38Derivative · SMILES 확보
Low
Des-methyl zolpidem analog
Sleep / hypnotic series · Derivative
Sleep · hypnotic38Derivative · SMILES 확보
Low
Des-trifluoromethoxy riluzole analog
ALS neuroprotectant series · Derivative
ALS38Derivative · SMILES 확보
Low
Edaravone methyl-walk analog
ALS neuroprotectant series · Derivative
ALS38Derivative · SMILES 확보
Low
Fluoro-phenethylamine analog
ADHD stimulant / non-stimulant series · Derivative
ADHD38Derivative · SMILES 확보
Low
Gabapentin methyl homolog
Neuropathic gabapentinoid / SNRI series · Derivative
Neuropathic · gabapentinoid38Derivative · SMILES 확보
Low
Methyl-indole triptan analog
Migraine triptan series · Derivative
Migraine · triptan38Derivative · SMILES 확보
Low
Fluoro-piperazine analog
Atypical antipsychotic series · Derivative
Antipsychotic37Derivative · SMILES 확보
Low
Fluoro-benzimidazole gepant analog
CGRP gepant migraine series · Derivative
Migraine · CGRP gepant36Derivative · SMILES 확보
LowTopiramate (Topamax)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 승인·상용

LowValproic acid (Depakote)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 승인·상용

LowAripiprazole (Abilify)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용

LowRopinirole (Requip)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

LowSafinamide (Xadago)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

LowOlanzapine (Zyprexa)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용

LowLorazepam (Ativan)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · Core 유사 81%

LowDonepezil (Aricept)

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보 · Core 유사 67%

LowEscitalopram (Lexapro)

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

Drug · SMILES 확보 · Core 유사 65%

LowCarbamazepine (Tegretol)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 중간 유사도

LowFluorine-walk analog

SSRI / SNRI antidepressant series · Derivative · Antidepressant · SSRI/SNRI

Derivative · SMILES 확보 · Core 유사 73%

LowLamotrigine (Lamictal)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 중간 유사도

LowMethyl-substituted analog

Benzodiazepine GABA-A modulators · Derivative · Anxiolytic · GABA

Derivative · SMILES 확보 · Core 유사 74%

LowDemethoxy donepezil analog

Cognitive modulator series · Derivative · Cognition · dementia

Derivative · SMILES 확보 · Core 유사 67%

LowMidazolam (Versed)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보

LowLevetiracetam (Keppra)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowVenlafaxine (SNRI)

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

Drug · SMILES 확보

LowMemantine (Namenda)

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowEthyl homolog analog

Antiepileptic drug chemical series · Derivative · Antiepileptic · AED

Derivative · SMILES 확보

LowFluoro-catechol analog

Parkinson dopaminergic / MAO-B series · Derivative · Parkinson

Derivative · SMILES 확보

LowGabapentin methyl homolog

Neuropathic gabapentinoid / SNRI series · Derivative · Neuropathic · gabapentinoid

Derivative · SMILES 확보

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 4:40:33 · 캐시 5분 · 전체 패밀리