HighGarsorasib
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 | Garsorasib KRAS G12C inhibitor chemical landscape · Drug | KRAS inhibitor | 57 | 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 | Sotorasib KRAS G12C inhibitor chemical landscape · Drug | KRAS inhibitor | 57 | Drug · SMILES 확보 · 중간 유사도 |
MedSotorasib
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 | Divarasib KRAS G12C inhibitor chemical landscape · Drug | KRAS inhibitor | 55 | Drug · SMILES 확보 | |
| Med | Olomorasib KRAS G12C inhibitor chemical landscape · Drug | KRAS inhibitor | 51 | Drug · SMILES 확보 | |
| Med | RMC-6236 KRAS G12D / RAS(ON) inhibitor series · Drug | KRAS inhibitor | 51 | Drug · SMILES 확보 · 중간 유사도 |
LowLow exploration priority4
Lower Exploration Score — still listed for inspection (X-C bin)
| High exploration priority | 2D | Structure | Class | Exploration Score | Factors |
|---|---|---|---|---|---|
| Low | RMC-9805 KRAS G12D / RAS(ON) inhibitor series · Drug | KRAS inhibitor | 51 | Drug · SMILES 확보 · 중간 유사도 | |
| Low | Adagrasib KRAS G12C inhibitor chemical landscape · Drug | KRAS inhibitor | 48 | Drug · SMILES 확보 | |
| Low | Daraxonrasib Daraxonrasib · RAS(ON) · Drug | KRAS inhibitor | 39 | Drug · SMILES 확보 | |
| Low | MRTX1133 KRAS G12D / RAS(ON) inhibitor series · Drug | KRAS inhibitor | 39 | Drug · SMILES 확보 |
LowRMC-9805
Drug · SMILES 확보 · 중간 유사도
LowAdagrasib
Drug · SMILES 확보
LowDaraxonrasib
Drug · SMILES 확보
LowMRTX1133
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 7:56:41 · 캐시 5분 · 전체 패밀리