BioJungboMoaKRMediMoa
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.

Core 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

전체 도메인신경 하이라이트Chemometric Deep Analysis →
Core 후보 1파생 후보 71 패밀리
Core 구조파생 구조구조 탐색

치료 영역 · 계열

전체ADHD (8)

MedMedium exploration priority1

Mid-pool Exploration Score (X-B bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
Phenethylamine pharmacophore
ADHD stimulant / non-stimulant series · Scaffold
ADHD95패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
MedPhenethylamine pharmacophore

ADHD stimulant / non-stimulant series · Scaffold · ADHD

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

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.

Full methodology

평가 시각: 2026. 9. 11. 오전 4:40:09 · 캐시 5분 · 전체 패밀리