Catalog exploration ranks | StructureMoa

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

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Core 후보 13파생 후보 8113 패밀리

Core 구조 파생 구조 구조 탐색

HighHigh exploration priority1

Highest Exploration Score percentile in this pool (X-S bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
High		Aminobenzothiazole core ALS neuroprotectant series · Scaffold	ALS	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

HighAminobenzothiazole core

ALS neuroprotectant series · Scaffold · ALS

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority3

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		Aryloxy-propylamine core SSRI / SNRI antidepressant series · Scaffold	Antidepressant · SSRI/SNRI	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		Catecholamine / amino-acid core Parkinson dopaminergic / MAO-B series · Scaffold	Parkinson	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		Gabapentinoid amino-acid core Neuropathic gabapentinoid / SNRI series · Scaffold	Neuropathic · gabapentinoid	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedAryloxy-propylamine core

SSRI / SNRI antidepressant series · Scaffold · Antidepressant · SSRI/SNRI

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedCatecholamine / amino-acid core

Parkinson dopaminergic / MAO-B series · Scaffold · Parkinson

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedGabapentinoid amino-acid core

Neuropathic gabapentinoid / SNRI series · Scaffold · Neuropathic · gabapentinoid

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedMedium exploration priority4

Mid-pool Exploration Score (X-B bin)

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Med		N-benzylpiperidine pharmacophore Cognitive modulator series · Scaffold	Cognition · dementia	100	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		1,4-Benzodiazepine core Benzodiazepine GABA-A modulators · Scaffold	Anxiolytic · GABA	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		Imidazopyridine pharmacophore Sleep / hypnotic series · Scaffold	Sleep · hypnotic	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Med		Indole tryptamine pharmacophore Migraine triptan series · Scaffold	Migraine · triptan	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedN-benzylpiperidine pharmacophore

Cognitive modulator series · Scaffold · Cognition · dementia

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

Med1,4-Benzodiazepine core

Benzodiazepine GABA-A modulators · Scaffold · Anxiolytic · GABA

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedImidazopyridine pharmacophore

Sleep / hypnotic series · Scaffold · Sleep · hypnotic

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

MedIndole tryptamine pharmacophore

Migraine triptan series · Scaffold · Migraine · triptan

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

LowLow exploration priority5

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

High exploration priority	2D	Structure	Class	Exploration Score	Factors
Low		Phenethylamine pharmacophore ADHD stimulant / non-stimulant series · Scaffold	ADHD	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Low		Pyrrolidinone carboxamide core Antiepileptic drug chemical series · Scaffold	Antiepileptic · AED	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Low		Sphingosine-like pharmacophore MS S1P modulator series · Scaffold	MS · S1P	95	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Low		Piperazine aryl pharmacophore Atypical antipsychotic series · Scaffold	Antipsychotic	94	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core
Low		CGRP urea / amide pharmacophore CGRP gepant migraine series · Scaffold	Migraine · CGRP gepant	93	패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

LowPhenethylamine pharmacophore

ADHD stimulant / non-stimulant series · Scaffold · ADHD

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

LowPyrrolidinone carboxamide core

Antiepileptic drug chemical series · Scaffold · Antiepileptic · AED

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

LowSphingosine-like pharmacophore

MS S1P modulator series · Scaffold · MS · S1P

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

LowPiperazine aryl pharmacophore

Atypical antipsychotic series · Scaffold · Antipsychotic

패밀리 core · Pharmacophore · SMILES 확보 · SAR/core

LowCGRP urea / amide pharmacophore

CGRP gepant migraine series · Scaffold · Migraine · CGRP gepant

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 4:12:57 · 캐시 5분 · 전체 패밀리