StructureMoaOncology · CNS · cardio-metabolic · ADC catalog
Catalog exploration

Exploration Score · catalog ranks

Rule-based Catalog Exploration Score for pharmacophore cores and drug/derivative nodes. Not an efficacy prediction.

Refresh analysis

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

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Core 구조파생 구조구조 탐색

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)

MedMedium exploration priority1

Upper-mid Exploration Score percentile (X-A bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
Exatecan
Exatecan / DXd (TOP1 inhibitor) payload family · Drug
TOP1 inhibitor61Drug · SMILES 확보 · Core 유사 76%
MedExatecan

Exatecan / DXd (TOP1 inhibitor) payload family · Drug · TOP1 inhibitor

Drug · SMILES 확보 · Core 유사 76%

MedMedium exploration priority2

Mid-pool Exploration Score (X-B bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
Irinotecan
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · 중간 유사도
Med
Rubitecan
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · 중간 유사도
MedIrinotecan

SN-38 / irinotecan (TOP1) small-molecule series · Drug · TOP1 inhibitor

Drug · SMILES 확보 · 중간 유사도

MedRubitecan

SN-38 / irinotecan (TOP1) small-molecule series · Drug · TOP1 inhibitor

Drug · SMILES 확보 · 중간 유사도

LowLow exploration priority3

Lower Exploration Score — still listed for inspection (X-C bin)

High exploration priority2DStructureClassExploration ScoreFactors
Low
SN-38
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · Core 유사 66%
Low
Topotecan
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor60Drug · SMILES 확보 · Core 유사 66%
Low
SN-38
Exatecan / DXd (TOP1 inhibitor) payload family · Drug
TOP1 inhibitor56Drug · SMILES 확보 · 중간 유사도
LowSN-38

SN-38 / irinotecan (TOP1) small-molecule series · Drug · TOP1 inhibitor

Drug · SMILES 확보 · Core 유사 66%

LowTopotecan

SN-38 / irinotecan (TOP1) small-molecule series · Drug · TOP1 inhibitor

Drug · SMILES 확보 · Core 유사 66%

LowSN-38

Exatecan / DXd (TOP1 inhibitor) payload family · Drug · TOP1 inhibitor

Drug · SMILES 확보 · 중간 유사도

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.

Full methodology

평가 시각: 2026. 10. 29. 오전 1:21:59 · 캐시 5분 · 전체 패밀리