HighCarbidopa
Drug · SMILES 확보 · 중간 유사도
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.
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
Core 후보 44파생 후보 15439 패밀리
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 priority1
Highest Exploration Score percentile in this pool (X-S bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| High | Carbidopa Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 56 | Drug · SMILES 확보 · 중간 유사도 |
MedMedium exploration priority1
Upper-mid Exploration Score percentile (X-A bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Med | Levodopa Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 56 | Drug · SMILES 확보 · 중간 유사도 |
MedLevodopa
Drug · SMILES 확보 · 중간 유사도
MedMedium exploration priority3
Mid-pool Exploration Score (X-B bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Med | Safinamide Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 51 | Drug · SMILES 확보 | |
| Med | Rasagiline Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 49 | Drug · SMILES 확보 | |
| Med | Ropinirole Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 49 | Drug · SMILES 확보 |
LowLow exploration priority4
Lower Exploration Score — still listed for inspection (X-C bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Low | Rotigotine Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 49 | Drug · SMILES 확보 | |
| Low | Selegiline Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 49 | Drug · SMILES 확보 | |
| Low | Entacapone Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 42 | Drug · SMILES 확보 | |
| Low | Pramipexole Parkinson dopaminergic / MAO-B series · Drug | Parkinson | 42 | Drug · SMILES 확보 |
LowRotigotine
Drug · SMILES 확보
LowSelegiline
Drug · SMILES 확보
LowEntacapone
Drug · SMILES 확보
LowPramipexole
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.
평가 시각: 2026. 10. 28. 오후 10:48:00 · 캐시 5분 · 전체 패밀리