구조모아 StructureMoa항암 · 신경계 · 심혈관·대사 · ADC 구조 카탈로그
카탈로그 탐색

탐색 점수 · 카탈로그 순위

pharmacophore core와 drug/derivative 노드의 규칙 기반 카탈로그 탐색 점수입니다. 효능 예측이 아닙니다.

분석 갱신

StructureMoa는 화학 구조 탐색 도구입니다. 구조 유사도, 클러스터링, SAR 관계는 연구 탐색용이며 동일한 효력, 선택성, 안전성, 효능, 임상 성능을 입증하지 않습니다.

파생 구조 탐색 티어 · 신경

SMILES 유사도, 승인·임상 태그, 패밀리 네트워크 규모, SAR 메타데이터를 규칙으로 합산한 카탈로그 탐색 점수입니다. 효능·안전성·개발 성공을 예측하지 않습니다.

StructureMoa는 화학 구조 탐색 도구입니다. 구조 유사도, 클러스터링, SAR 관계는 연구 탐색용이며 동일한 효력, 선택성, 안전성, 효능, 임상 성능을 입증하지 않습니다.

유사도 계산 방법 · 클러스터링 방법 · 탐색 우선순위 점수

전체 도메인신경 하이라이트Chemometric Deep Analysis →
Core 후보 13파생 후보 6613 패밀리
Core 구조파생 구조구조 탐색

치료 영역 · 계열

전체Parkinson (9)Antidepressant · SSRI/SNRI (6)ADHD (6)Sleep · hypnotic (6)Anxiolytic · GABA (5)Antiepileptic · AED (5)Neuropathic · gabapentinoid (5)Migraine · triptan (5)Cognition · dementia (4)ALS (4)Antipsychotic (4)MS · S1P (4)Migraine · CGRP gepant (3)

High높은 탐색 우선순위7개

이 풀에서 Exploration Score 상위 (X-S 구간)

높은 탐색 우선순위2D구조물계열탐색 점수요인
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
Sumatriptan
Migraine triptan series · Drug
Migraine · triptan60Drug · SMILES 확보 · 중간 유사도
High
Zolmitriptan
Migraine triptan series · Drug
Migraine · triptan60Drug · SMILES 확보 · 중간 유사도
High
Atogepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant59Drug · SMILES 확보 · Core 유사 81%
High
Midazolam
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA59Drug · SMILES 확보 · 중간 유사도
High
Rizatriptan
Migraine triptan series · Drug
Migraine · triptan59Drug · SMILES 확보 · 중간 유사도
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

HighSumatriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

HighZolmitriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

HighAtogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · Core 유사 81%

HighMidazolam

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 중간 유사도

HighRizatriptan

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 중간 유사도

Med중간 탐색 우선순위14개

Exploration Score 중상 (X-A 구간)

높은 탐색 우선순위2D구조물계열탐색 점수요인
Med
Ubrogepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant59Drug · SMILES 확보 · Core 유사 81%
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
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
Carbidopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson56Drug · SMILES 확보 · 중간 유사도
Med
Levodopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson56Drug · SMILES 확보 · 중간 유사도
Med
Amphetamine
ADHD stimulant / non-stimulant series · Drug
ADHD54Drug · SMILES 확보 · 중간 유사도
Med
Lisdexamfetamine
ADHD stimulant / non-stimulant series · Drug
ADHD54Drug · SMILES 확보 · 중간 유사도
Med
Quetiapine
Atypical antipsychotic series · Drug
Antipsychotic51Drug · SMILES 확보
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
Methylphenidate
ADHD stimulant / non-stimulant series · Drug
ADHD50Drug · SMILES 확보
MedUbrogepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · Core 유사 81%

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

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

MedCarbidopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 중간 유사도

MedLevodopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 중간 유사도

MedAmphetamine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 중간 유사도

MedLisdexamfetamine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 중간 유사도

MedQuetiapine

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

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

MedMethylphenidate

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

Med중간 탐색 우선순위19개

Exploration Score 중간 (X-B 구간)

높은 탐색 우선순위2D구조물계열탐색 점수요인
Med
Suvorexant
Sleep / hypnotic series · Drug
Sleep · hypnotic50Drug · 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
Rotigotine
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · SMILES 확보
Med
Selegiline
Parkinson dopaminergic / MAO-B series · Drug
Parkinson49Drug · 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
Aripiprazole
Atypical antipsychotic series · Drug
Antipsychotic47Drug · SMILES 확보
Med
Gabapentin
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid47Drug · SMILES 확보
Med
Pregabalin
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid47Drug · SMILES 확보
Med
Entacapone
Parkinson dopaminergic / MAO-B series · Drug
Parkinson42Drug · SMILES 확보
Med
Pramipexole
Parkinson dopaminergic / MAO-B series · Drug
Parkinson42Drug · SMILES 확보
Med
Escitalopram
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Med
Guanfacine
ADHD stimulant / non-stimulant series · Drug
ADHD41Drug · SMILES 확보
Med
Paroxetine
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
Med
Sertraline
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI41Drug · SMILES 확보
MedSuvorexant

Sleep / hypnotic series · Drug · Sleep · hypnotic

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

MedRotigotine

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedSelegiline

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

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

MedAripiprazole

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보

MedGabapentin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

MedPregabalin

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보

MedEntacapone

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedPramipexole

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보

MedEscitalopram

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

Drug · SMILES 확보

MedGuanfacine

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보

MedParoxetine

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

Drug · SMILES 확보

MedSertraline

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

Drug · SMILES 확보

Low낮은 탐색 우선순위26개

Exploration Score가 낮음 — 열람용 (X-C 구간)

높은 탐색 우선순위2D구조물계열탐색 점수요인
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
Carbamazepine
Antiepileptic drug chemical series · Drug
Antiepileptic · AED40Drug · 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
Fingolimod
MS S1P modulator series · Drug
MS · S1P40Drug · SMILES 확보
Low
Galantamine
Cognitive modulator series · Drug
Cognition · dementia40Drug · 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
Memantine
Cognitive modulator series · Drug
Cognition · dementia40Drug · SMILES 확보
Low
Milnacipran
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid40Drug · 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
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
Rimegepant
CGRP gepant migraine series · Drug
Migraine · CGRP gepant39Drug · 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

LowCarbamazepine

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

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

LowFingolimod

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보

LowGalantamine

Cognitive modulator series · Drug · Cognition · dementia

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

LowMemantine

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowMilnacipran

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

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

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

LowRimegepant

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보

실제 가중치·계산식·입력 한계

탐색 점수 방법

StructureMoa 탐색 순위는 규칙 기반 Exploration Score입니다. LLM이 활성·효능을 예측하지 않으며, 패밀리 내 역할·SMILES·관계 데이터를 합산해 High / Medium / Low 탐색 우선순위로 나눕니다.

Core 탭

  • scaffold / payload / linker 역할 가점
  • 패밀리 center compound 가점
  • SMILES 출처(공개 자료는 독립 PubChem 대조)
  • 관계 edge 수 · 파생 자식 수

Derivative 탭

  • drug / derivative / adc 후보
  • center 대비 Morgan 지문 r=2, 2048 bit, Tanimoto
  • 승인·임상·Lead 태그의 가점은 제거했습니다.

구조 탐색 탭

  • 희소 SAR · 교차 스캐폴드 · 확장 리프
  • 약연결 노드 · 카탈로그 수록 범위의 갭
  • 관계 그래프 + 저장된 Morgan 지문
  • 카테고리 필터

탐색 우선순위 구간

  • High (X-S): 상위 ~12%
  • Medium (X-A/X-B): ~12–62%
  • Low (X-C): 나머지 (풀 5건 미만이면 Medium)

카탈로그·구조 신호에 기반한 내부 탐색 지표입니다. 효능, 안전성, 효력, 개발 성공을 예측하지 않습니다.

전체 방법론

평가 시각: 2026. 10. 28. 오후 7:55:59 · 캐시 5분 · 전체 패밀리