구조모아 (StructureMoa)

신경 패밀리

치매·파킨슨·ALS·신경병증·정신·항경련 계열을 한곳에 모았습니다.

불안·GABABenzodiazepine GABA-A modulators5 compounds
1,4-Benzodiazepine core to diazepam, lorazepam and midazolam anxiolytics / sedatives.
신경병증·gabapentinoidNeuropathic gabapentinoid / SNRI series5 compounds
Gabapentinoid α2δ ligands and duloxetine used in neuropathic pain — bridges to antidepressant SNRI chemotype.
인지·치매Cognitive modulator series5 compounds
Cholinesterase and NMDA pharmacophores — donepezil, rivastigmine, memantine.
파킨슨Parkinson dopaminergic / MAO-B series8 compounds
Levodopa pathway, dopamine agonists, and MAO-B inhibitors used in Parkinson disease.
항경련·AEDAntiepileptic drug chemical series5 compounds
Carboxamide and tricyclic pharmacophores — levetiracetam, carbamazepine, lamotrigine.
항우울·SSRI/SNRISSRI / SNRI antidepressant series6 compounds
Aryloxy-propylamine pharmacophore from fluoxetine and sertraline to escitalopram and venlafaxine.
ALSALS neuroprotectant series5 compounds
Riluzole and edaravone chemotypes used in amyotrophic lateral sclerosis.

Chemometric Deep Analysis

Morgan r=2 bits=2048 · Butina cutoff 0.55 · 승인약 FP 밴드 0.45–0.75 · 규칙 기반 SAR 변환 (LLM 점수 없음)

화합물 21클러스터 17승인약 3제안 seed 24

클러스터 · medoid

Methyl-substituted analogn=3
중심성 0.823 · 승인약 이웃(밴드) 1 · 불안·GABA
1,4-Benzodiazepine core · Diazepam (Valium) · Methyl-substituted analog
맵에서 보기
Fluoxetine (Prozac)n=2
중심성 0.863 · 승인약 이웃(밴드) 0 · 항우울·SSRI/SNRI
Fluoxetine (Prozac) · Fluorine-walk analog
맵에서 보기
Donepezil (Aricept)n=2
중심성 0.837 · 승인약 이웃(밴드) 0 · 인지·치매
Donepezil (Aricept) · Demethoxy donepezil analog
맵에서 보기
Lorazepam (Ativan)n=1
중심성 1 · 승인약 이웃(밴드) 1 · 불안·GABA
Lorazepam (Ativan)
맵에서 보기
Rivastigmine (Exelon)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 인지·치매
Rivastigmine (Exelon)
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N-benzylpiperidine pharmacophoren=1
중심성 1 · 승인약 이웃(밴드) 0 · 인지·치매
N-benzylpiperidine pharmacophore
맵에서 보기
Memantine (Namenda)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 인지·치매
Memantine (Namenda)
맵에서 보기
Levetiracetam (Keppra)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 항경련·AED
Levetiracetam (Keppra)
맵에서 보기
Ethyl homolog analogn=1
중심성 1 · 승인약 이웃(밴드) 0 · 항경련·AED
Ethyl homolog analog
맵에서 보기
Carbamazepine (Tegretol)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 항경련·AED
Carbamazepine (Tegretol)
맵에서 보기
Pyrrolidinone carboxamide coren=1
중심성 1 · 승인약 이웃(밴드) 0 · 항경련·AED
Pyrrolidinone carboxamide core
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Lamotrigine (Lamictal)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 항경련·AED
Lamotrigine (Lamictal)
맵에서 보기
Midazolam (Versed)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 불안·GABA
Midazolam (Versed)
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Sertraline (Zoloft)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 항우울·SSRI/SNRI
Sertraline (Zoloft)
맵에서 보기
Escitalopram (Lexapro)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 항우울·SSRI/SNRI
Escitalopram (Lexapro)
맵에서 보기
Venlafaxine (SNRI)n=1
중심성 1 · 승인약 이웃(밴드) 0 · 항우울·SSRI/SNRI
Venlafaxine (SNRI)
맵에서 보기
Aryloxy-propylamine coren=1
중심성 1 · 승인약 이웃(밴드) 0 · 항우울·SSRI/SNRI
Aryloxy-propylamine core
맵에서 보기

제안 seed SMILES (규칙 변환)

제안 SMILES	변환	부모 medoid	점수	근거
`Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)CN2C`	N-H→N-Me (amine methyl)	Methyl-substituted analog	83	band 1 · sim 0.51 · cluster 3
`Cc1ccc2c(c1)C(c1ccc(F)cc1)=NCC(=O)N2…`	Aryl-H→F (c1ccccc1 walk)	Methyl-substituted analog	83	band 1 · sim 0.571 · cluster 3
`CCN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)C…`	N-H→N-Me (amine methyl)	Sertraline (Zoloft)	71	band 1 · sim 0.725 · cluster 1
`CC(=O)N1c2ccc(F)cc2C(c2ccccc2)=NC1O`	Cl→F halogen walk	Lorazepam (Ativan)	61	band 0 · sim 0.322 · cluster 1
`CC(=O)CN1c2ccc(Cl)cc2C(c2ccccc2)=NC1…`	N-H→N-Me (amine methyl)	Lorazepam (Ativan)	61	band 0 · sim 0.446 · cluster 1
`CC(=O)N1c2ccc(Cl)cc2C(c2ccc(F)cc2)=N…`	Aryl-H→F (c1ccccc1 walk)	Lorazepam (Ativan)	61	band 0 · sim 0.356 · cluster 1
`CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(F)cc…`	Aryl-H→F (c1ccccc1 walk)	Fluoxetine (Prozac)	54	band 0 · sim 0.78 · cluster 2
`COc1cc2c(cc1O)C(=O)C(CC1CCN(Cc3ccccc…`	OMe→OH demethylation	Donepezil (Aricept)	53	band 0 · sim 0.187 · cluster 2
`COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(…`	Aryl-H→F (c1ccccc1 walk)	Donepezil (Aricept)	53	band 0 · sim 0.145 · cluster 2
`CC12CC3CC(C)(C1)CC(CN)(C3)C2`	N-H→N-Me (amine methyl)	Memantine (Namenda)	53	band 0 · sim 0.058 · cluster 1
`CC[C@H](C)C(=O)CN`	N-H→N-Me (amine methyl)	Levetiracetam (Keppra)	53	band 0 · sim 0.059 · cluster 1
`CCC(=O)CN`	N-H→N-Me (amine methyl)	Ethyl homolog analog	53	band 0 · sim 0.042 · cluster 1
`NC(=O)CN1c2ccccc2C=Cc2ccccc21`	N-H→N-Me (amine methyl)	Carbamazepine (Tegretol)	53	band 0 · sim 0.167 · cluster 1
`NC(=O)N1c2ccccc2C=Cc2cc(F)ccc21`	Aryl-H→F (c1ccccc1 walk)	Carbamazepine (Tegretol)	53	band 0 · sim 0.167 · cluster 1
`Nc1nnc(-c2c(F)cccc2Cl)c(N)n1`	Cl→F halogen walk	Lamotrigine (Lamictal)	53	band 0 · sim 0.113 · cluster 1
`CNc1nnc(-c2c(Cl)cccc2Cl)c(N)n1`	N-H→N-Me (amine methyl)	Lamotrigine (Lamictal)	53	band 0 · sim 0.164 · cluster 1
`CC1=NC=C2C=C(F)C=CC=C2N1c1ccccc1F`	Cl→F halogen walk	Midazolam (Versed)	53	band 0 · sim 0.149 · cluster 1
`CC1=NC=C2C=C(Cl)C=CC=C2N1c1ccccc1Cl`	F→Cl halogen walk	Midazolam (Versed)	53	band 0 · sim 0.185 · cluster 1
`CC1=NC=C2C=C(Cl)C=CC=C2CN1c1ccccc1F`	N-H→N-Me (amine methyl)	Midazolam (Versed)	53	band 0 · sim 0.171 · cluster 1
`CC1=NC=C2C=C(Cl)C=CC=C2N1c1ccc(F)cc1…`	Aryl-H→F (c1ccccc1 walk)	Midazolam (Versed)	53	band 0 · sim 0.174 · cluster 1
`CN[C@H]1CC[C@@H](c2ccc(F)c(Cl)c2)C[C…`	Cl→F halogen walk	Sertraline (Zoloft)	53	band 0 · sim 0.769 · cluster 1
`CN[C@@H](CCCOc1ccc(C#N)cc1)c1ccc(Cl)…`	F→Cl halogen walk	Escitalopram (Lexapro)	53	band 0 · sim 0.213 · cluster 1
`CN[C@@H](CCOc1ccc(C#N)cc1)c1ccc(F)cc…`	OMe→OH demethylation	Escitalopram (Lexapro)	53	band 0 · sim 0.237 · cluster 1
`CCN[C@@H](CCCOc1ccc(C#N)cc1)c1ccc(F)…`	N-H→N-Me (amine methyl)	Escitalopram (Lexapro)	53	band 0 · sim 0.206 · cluster 1

평가 시각: 2026. 7. 22. 오전 2:32:48 · 캐시 5분 · 시드 반영은 /analyze 수동 갱신