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
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 59파생 후보 24041 패밀리
치료 영역 · 계열
전체KRAS inhibitor (35)ADC payload (30)TOP1 inhibitor (19)EGFR TKI (11)Parkinson (11)GLP-1 / incretin (10)Maytansinoid (9)PCSK9 / LDL-C (9)ADC linker (8)ADHD (8)RET / MET / NTRK TKI (8)Antidepressant · SSRI/SNRI (8)Sleep · hypnotic (8)ALS (7)Antiepileptic · AED (7)BCR-ABL TKI (7)BRAF / MEK (7)Anxiolytic · GABA (7)MS · S1P (7)Migraine · triptan (7)Neuropathic · gabapentinoid (7)PARP inhibitor (7)PI3K / AKT / mTOR (7)PROTAC / degrader (7)ALK / ROS1 TKI (6)Antipsychotic (6)BCL-2 inhibitor (6)BTK inhibitor (6)CDK4/6 inhibitor (6)Cognition · dementia (6)JAK inhibitor (6)SGLT2 inhibitor (6)Statin / HMG-CoA (6)Taxane / microtubule (6)Migraine · CGRP gepant (5)
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 4:38:01 · 캐시 5분 · 전체 패밀리