HighDiazepam
패밀리 core · SMILES 확보
Catalog exploration
Exploration Score · catalog ranks
Rule-based Catalog Exploration Score for pharmacophore cores and drug/derivative nodes. Not an efficacy prediction.
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 · 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
Core 후보 13파생 후보 6613 패밀리
치료 영역 · 계열
HighHigh exploration priority1
Highest Exploration Score percentile in this pool (X-S bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| High | Diazepam Benzodiazepine GABA-A modulators · Drug | Anxiolytic · GABA | 58 | 패밀리 core · SMILES 확보 |
MedMedium exploration priority3
Upper-mid Exploration Score percentile (X-A bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| 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 | Methylphenidate ADHD stimulant / non-stimulant series · Drug | ADHD | 55 | 패밀리 core · SMILES 확보 |
MedMedium exploration priority4
Mid-pool Exploration Score (X-B bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Med | Fluoxetine SSRI / SNRI antidepressant series · Drug | Antidepressant · SSRI/SNRI | 53 | 패밀리 core · SMILES 확보 | |
| Med | Gabapentin Neuropathic gabapentinoid / SNRI series · Drug | Neuropathic · gabapentinoid | 52 | 패밀리 core · SMILES 확보 | |
| Med | Aripiprazole Atypical antipsychotic series · Drug | Antipsychotic | 51 | 패밀리 core · SMILES 확보 | |
| Med | Zolpidem Sleep / hypnotic series · Drug | Sleep · hypnotic | 51 | 패밀리 core · SMILES 확보 |
MedFluoxetine
패밀리 core · SMILES 확보
MedGabapentin
패밀리 core · SMILES 확보
MedAripiprazole
패밀리 core · SMILES 확보
MedZolpidem
패밀리 core · SMILES 확보
LowLow exploration priority5
Lower Exploration Score — still listed for inspection (X-C bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Low | Levetiracetam Antiepileptic drug chemical series · Drug | Antiepileptic · AED | 50 | 패밀리 core · SMILES 확보 | |
| Low | Ubrogepant CGRP gepant migraine series · Drug | Migraine · CGRP gepant | 50 | 패밀리 core · SMILES 확보 | |
| Low | Donepezil Cognitive modulator series · Drug | Cognition · dementia | 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 |
패밀리 core · SMILES 확보
LowUbrogepant
패밀리 core · SMILES 확보
LowDonepezil
패밀리 core · SMILES 확보
LowFingolimod
패밀리 core · SMILES 확보
LowRiluzole
패밀리 core · 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.
평가 시각: 2026. 10. 28. 오후 7:04:18 · 캐시 5분 · 전체 패밀리