Drug · SMILES 확보 · 승인·상용 · 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 · 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 1파생 후보 71 패밀리
MedMedium exploration priority2
Upper-mid Exploration Score percentile (X-A bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Med | Amphetamine (Adderall component) ADHD stimulant / non-stimulant series · Drug | ADHD | 84 | Drug · SMILES 확보 · 승인·상용 · 중간 유사도 | |
| Med | Methylphenidate (Ritalin) ADHD stimulant / non-stimulant series · Drug | ADHD | 84 | Drug · SMILES 확보 · 승인·상용 · 중간 유사도 |
Drug · SMILES 확보 · 승인·상용 · 중간 유사도
MedMedium exploration priority2
Mid-pool Exploration Score (X-B bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Med | Lisdexamfetamine (Vyvanse) ADHD stimulant / non-stimulant series · Drug | ADHD | 83 | Drug · SMILES 확보 · 승인·상용 · 중간 유사도 | |
| Med | Atomoxetine (Strattera) ADHD stimulant / non-stimulant series · Drug | ADHD | 81 | Drug · SMILES 확보 · 승인·상용 · 중간 유사도 |
Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Drug · SMILES 확보 · 승인·상용 · 중간 유사도
LowLow exploration priority3
Lower Exploration Score — still listed for inspection (X-C bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Low | Viloxazine (Qelbree) ADHD stimulant / non-stimulant series · Drug | ADHD | 79 | Drug · SMILES 확보 · 승인·상용 · 중간 유사도 | |
| Low | Guanfacine (Intuniv) ADHD stimulant / non-stimulant series · Drug | ADHD | 70 | Drug · SMILES 확보 · 승인·상용 | |
| Low | Fluoro-phenethylamine analog ADHD stimulant / non-stimulant series · Derivative | ADHD | 38 | Derivative · SMILES 확보 |
Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Drug · SMILES 확보 · 승인·상용
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.
평가 시각: 2026. 9. 11. 오전 5:34:01 · 캐시 5분 · 전체 패밀리