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.

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

전체 도메인신경 하이라이트Chemometric Deep Analysis →
Core 후보 59파생 후보 24041 패밀리
Core 구조파생 구조구조 탐색

치료 영역 · 계열

전체KRAS inhibitor (35)ADC payload (30)TOP1 inhibitor (19)EGFR TKI (11)Parkinson (11)GLP-1 / incretin (10)Maytansinoid (9)PCSK9 / LDL-C (9)ADC linker (8)ADHD (8)RET / MET / NTRK TKI (8)Antidepressant · SSRI/SNRI (8)Sleep · hypnotic (8)ALS (7)Antiepileptic · AED (7)BCR-ABL TKI (7)BRAF / MEK (7)Anxiolytic · GABA (7)MS · S1P (7)Migraine · triptan (7)Neuropathic · gabapentinoid (7)PARP inhibitor (7)PI3K / AKT / mTOR (7)PROTAC / degrader (7)ALK / ROS1 TKI (6)Antipsychotic (6)BCL-2 inhibitor (6)BTK inhibitor (6)CDK4/6 inhibitor (6)Cognition · dementia (6)JAK inhibitor (6)SGLT2 inhibitor (6)Statin / HMG-CoA (6)Taxane / microtubule (6)Migraine · CGRP gepant (5)

HighHigh exploration priority28

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

High exploration priority2DStructureClassExploration ScoreFactors
High
Liraglutide (Victoza / Saxenda)
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin97Drug · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Enlicitide (Lipfendra)
PCSK9 inhibitor chemical & modality series · Drug
PCSK9 / LDL-C96Drug · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Brentuximab vedotin (Adcetris)
MMAE (auristatin) payload family · ADC
ADC payload95ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Enfortumab vedotin (Padcev)
MMAE (auristatin) payload family · ADC
ADC payload95ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Ibrutinib (Imbruvica)
BTK inhibitor chemical series · Drug
BTK inhibitor95Drug · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Pirtobrutinib (Jaypirca)
BTK inhibitor chemical series · Drug
BTK inhibitor95Drug · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Polatuzumab vedotin (Polivy)
MMAE (auristatin) payload family · ADC
ADC payload95ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Trastuzumab deruxtecan (Enhertu)
Exatecan / DXd (TOP1 inhibitor) payload family · ADC
TOP1 inhibitor95ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Erlotinib (Tarceva)
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI94Drug · SMILES 확보 · 승인·상용 · Core 유사 85%
High
Everolimus (Afinitor)
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR94Drug · SMILES 확보 · 승인·상용 · Core 유사 91%
High
Gefitinib (Iressa)
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI94Drug · SMILES 확보 · 승인·상용 · Core 유사 85%
High
Osimertinib (Tagrisso)
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI94Drug · SMILES 확보 · 승인·상용 · Core 유사 88%
High
Semaglutide (Ozempic / Wegovy / Rybelsus)
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin94Drug · SMILES 확보 · 승인·상용 · Core 유사 87%
High
Sirolimus (Rapamune)
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR94Drug · SMILES 확보 · 승인·상용 · Core 유사 91%
High
Tirzepatide (Mounjaro / Zepbound)
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin94Drug · SMILES 확보 · 승인·상용 · Core 유사 87%
High
Gemtuzumab ozogamicin (Mylotarg)
Calicheamicin enediyne payload family · ADC
ADC payload93ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Inotuzumab ozogamicin (Besponsa)
Calicheamicin enediyne payload family · ADC
ADC payload93ADC · SMILES 확보 · 승인·상용 · Core 유사 100%
High
Sotorasib (Lumakras)
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor93Drug · SMILES 확보 · 승인·상용 · Core 유사 77%
High
Adagrasib (Krazati)
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor92Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
High
Alpelisib (Piqray)
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR92Drug · SMILES 확보 · 승인·상용 · Core 유사 82%
High
Diazepam (Valium)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA92Drug · SMILES 확보 · 승인·상용 · Core 유사 81%
High
Docetaxel (Taxotere)
Taxane diterpenoid series · Drug
Taxane / microtubule92Drug · SMILES 확보 · 승인·상용 · Core 유사 88%
High
Imatinib (Gleevec)
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI92Drug · SMILES 확보 · 승인·상용 · Core 유사 82%
High
Inavolisib (Itovebi)
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR92Drug · SMILES 확보 · 승인·상용 · Core 유사 82%
High
Paclitaxel (Taxol)
Taxane diterpenoid series · Drug
Taxane / microtubule92Drug · SMILES 확보 · 승인·상용 · Core 유사 88%
High
Rucaparib (Rubraca)
PARP inhibitor chemical series · Drug
PARP inhibitor92Drug · SMILES 확보 · 승인·상용 · Core 유사 81%
High
Talazoparib (Talzenna)
PARP inhibitor chemical series · Drug
PARP inhibitor92Drug · SMILES 확보 · 승인·상용 · Core 유사 81%
High
Alirocumab (Praluent)
PCSK9 inhibitor chemical & modality series · Drug
PCSK9 / LDL-C91Drug · SMILES 확보 · 승인·상용 · Core 유사 78%
HighEnlicitide (Lipfendra)

PCSK9 inhibitor chemical & modality series · Drug · PCSK9 / LDL-C

Drug · SMILES 확보 · 승인·상용 · Core 유사 100%

HighEnfortumab vedotin (Padcev)

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

HighIbrutinib (Imbruvica)

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 100%

HighPirtobrutinib (Jaypirca)

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 100%

HighPolatuzumab vedotin (Polivy)

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

HighTrastuzumab deruxtecan (Enhertu)

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

ADC · SMILES 확보 · 승인·상용 · Core 유사 100%

HighErlotinib (Tarceva)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 85%

HighEverolimus (Afinitor)

PI3K / AKT / mTOR inhibitor series · Drug · PI3K / AKT / mTOR

Drug · SMILES 확보 · 승인·상용 · Core 유사 91%

HighGefitinib (Iressa)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 85%

HighOsimertinib (Tagrisso)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 88%

HighSirolimus (Rapamune)

PI3K / AKT / mTOR inhibitor series · Drug · PI3K / AKT / mTOR

Drug · SMILES 확보 · 승인·상용 · Core 유사 91%

HighSotorasib (Lumakras)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 77%

HighAdagrasib (Krazati)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

HighAlpelisib (Piqray)

PI3K / AKT / mTOR inhibitor series · Drug · PI3K / AKT / mTOR

Drug · SMILES 확보 · 승인·상용 · Core 유사 82%

HighDiazepam (Valium)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

HighDocetaxel (Taxotere)

Taxane diterpenoid series · Drug · Taxane / microtubule

Drug · SMILES 확보 · 승인·상용 · Core 유사 88%

HighImatinib (Gleevec)

BCR-ABL TKI chemical series · Drug · BCR-ABL TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 82%

HighInavolisib (Itovebi)

PI3K / AKT / mTOR inhibitor series · Drug · PI3K / AKT / mTOR

Drug · SMILES 확보 · 승인·상용 · Core 유사 82%

HighPaclitaxel (Taxol)

Taxane diterpenoid series · Drug · Taxane / microtubule

Drug · SMILES 확보 · 승인·상용 · Core 유사 88%

HighRucaparib (Rubraca)

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

HighTalazoparib (Talzenna)

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

HighAlirocumab (Praluent)

PCSK9 inhibitor chemical & modality series · Drug · PCSK9 / LDL-C

Drug · SMILES 확보 · 승인·상용 · Core 유사 78%

MedMedium exploration priority48

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

High exploration priority2DStructureClassExploration ScoreFactors
Med
Baricitinib (Olumiant)
JAK inhibitor chemical series · Drug
JAK inhibitor91Drug · SMILES 확보 · 승인·상용 · Core 유사 80%
Med
Dapagliflozin (Farxiga)
SGLT2 inhibitor series · Drug
SGLT2 inhibitor91Drug · SMILES 확보 · 승인·상용 · Core 유사 81%
Med
Datopotamab deruxtecan (Datroway)
Exatecan / DXd (TOP1 inhibitor) payload family · ADC
TOP1 inhibitor91ADC · SMILES 확보 · 승인·상용 · Core 유사 83%
Med
Dulaglutide (Trulicity)
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin91Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Evolocumab (Repatha)
PCSK9 inhibitor chemical & modality series · Drug
PCSK9 / LDL-C91Drug · SMILES 확보 · 승인·상용 · Core 유사 78%
Med
Exenatide (Byetta / Bydureon)
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin91Drug · SMILES 확보 · 승인·상용 · Core 유사 73%
Med
Nilotinib (Tasigna)
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI91Drug · SMILES 확보 · 승인·상용 · Core 유사 76%
Med
Ruxolitinib (Jakafi)
JAK inhibitor chemical series · Drug
JAK inhibitor91Drug · SMILES 확보 · 승인·상용 · Core 유사 80%
Med
Topotecan (Hycamtin)
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor91Drug · SMILES 확보 · 승인·상용 · Core 유사 79%
Med
Venetoclax (Venclexta)
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor91Drug · SMILES 확보 · 승인·상용 · Core 유사 84%
Med
Alectinib (Alecensa)
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI90Drug · SMILES 확보 · 승인·상용 · Core 유사 79%
Med
Brigatinib (Alunbrig)
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI90Drug · SMILES 확보 · 승인·상용 · Core 유사 77%
Med
Fluoxetine (Prozac)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI90Drug · SMILES 확보 · 승인·상용 · Core 유사 73%
Med
Lemborexant (Dayvigo)
Sleep / hypnotic series · Drug
Sleep · hypnotic90Drug · SMILES 확보 · 승인·상용 · Core 유사 71%
Med
Lorlatinib (Lorbrena)
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI90Drug · SMILES 확보 · 승인·상용 · Core 유사 77%
Med
Niraparib (Zejula)
PARP inhibitor chemical series · Drug
PARP inhibitor90Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
Med
Olaparib (Lynparza)
PARP inhibitor chemical series · Drug
PARP inhibitor90Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
Med
Palbociclib (Ibrance)
CDK4/6 inhibitor chemical series · Drug
CDK4/6 inhibitor90Drug · SMILES 확보 · 승인·상용 · Core 유사 77%
Med
Pralsetinib (Gavreto)
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI90Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
Med
Ribociclib (Kisqali)
CDK4/6 inhibitor chemical series · Drug
CDK4/6 inhibitor90Drug · SMILES 확보 · 승인·상용 · Core 유사 77%
Med
Rimegepant (Nurtec ODT)
CGRP gepant migraine series · Drug
Migraine · CGRP gepant90Drug · SMILES 확보 · 승인·상용 · Core 유사 82%
Med
Rosuvastatin (Crestor)
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA90Drug · SMILES 확보 · 승인·상용 · Lead 후보
Med
Zolpidem (Ambien)
Sleep / hypnotic series · Drug
Sleep · hypnotic90Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Acalabrutinib (Calquence)
BTK inhibitor chemical series · Drug
BTK inhibitor89Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Canagliflozin (Invokana)
SGLT2 inhibitor series · Drug
SGLT2 inhibitor89Drug · SMILES 확보 · 승인·상용 · Core 유사 81%
Med
Sacituzumab govitecan (Trodelvy)
DM1 / maytansinoid payload family · ADC
Maytansinoid89ADC · SMILES 확보 · 승인·상용 · Core 유사 85%
Med
Afatinib (Gilotrif)
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI88Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Alprazolam (Xanax)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA88Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
Med
Atogepant (Qulipta)
CGRP gepant migraine series · Drug
Migraine · CGRP gepant88Drug · SMILES 확보 · 승인·상용 · Core 유사 82%
Med
Clonazepam (Klonopin)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA88Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
Med
Dabrafenib (Tafinlar)
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK88Drug · SMILES 확보 · 승인·상용 · Core 유사 65%
Med
Dacomitinib (Vizimpro)
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI88Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Daridorexant (Quviviq)
Sleep / hypnotic series · Drug
Sleep · hypnotic88Drug · SMILES 확보 · 승인·상용 · Core 유사 71%
Med
Empagliflozin (Jardiance)
SGLT2 inhibitor series · Drug
SGLT2 inhibitor88Drug · SMILES 확보 · 승인·상용 · Core 유사 76%
Med
Selpercatinib (Retevmo)
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI88Drug · SMILES 확보 · 승인·상용 · Core 유사 74%
Med
Sertraline (Zoloft)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI88Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Tofacitinib (Xeljanz)
JAK inhibitor chemical series · Drug
JAK inhibitor88Drug · SMILES 확보 · 승인·상용 · Core 유사 66%
Med
Vemurafenib (Zelboraf)
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK88Drug · SMILES 확보 · 승인·상용 · Core 유사 65%
Med
Capmatinib (Tabrecta)
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI87Drug · SMILES 확보 · 승인·상용 · Core 유사 70%
Med
Larotrectinib (Vitrakvi)
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI87Drug · SMILES 확보 · 승인·상용 · Core 유사 68%
Med
Naratriptan (Amerge)
Migraine triptan series · Drug
Migraine · triptan87Drug · SMILES 확보 · 승인·상용 · Core 유사 68%
Med
Sotagliflozin (Inpefa)
SGLT2 inhibitor series · Drug
SGLT2 inhibitor87Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Tepotinib (Tepmetko)
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI87Drug · SMILES 확보 · 승인·상용 · Core 유사 70%
Med
Trametinib (Mekinist)
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK87Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Ubrogepant (Ubrelvy)
CGRP gepant migraine series · Drug
Migraine · CGRP gepant87Drug · SMILES 확보 · 승인·상용 · Core 유사 79%
Med
Zolmitriptan (Zomig)
Migraine triptan series · Drug
Migraine · triptan87Drug · SMILES 확보 · 승인·상용 · Core 유사 68%
Med
Crizotinib (Xalkori)
ALK / ROS1 TKI chemical series · Drug
ALK / ROS1 TKI86Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Ozanimod (Zeposia)
MS S1P modulator series · Drug
MS · S1P86Drug · SMILES 확보 · 승인·상용 · 중간 유사도
MedBaricitinib (Olumiant)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 80%

MedDapagliflozin (Farxiga)

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

MedDulaglutide (Trulicity)

GLP-1 / incretin agonist series · Drug · GLP-1 / incretin

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedEvolocumab (Repatha)

PCSK9 inhibitor chemical & modality series · Drug · PCSK9 / LDL-C

Drug · SMILES 확보 · 승인·상용 · Core 유사 78%

MedExenatide (Byetta / Bydureon)

GLP-1 / incretin agonist series · Drug · GLP-1 / incretin

Drug · SMILES 확보 · 승인·상용 · Core 유사 73%

MedNilotinib (Tasigna)

BCR-ABL TKI chemical series · Drug · BCR-ABL TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 76%

MedRuxolitinib (Jakafi)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 80%

MedTopotecan (Hycamtin)

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

Drug · SMILES 확보 · 승인·상용 · Core 유사 79%

MedVenetoclax (Venclexta)

BCL-2 BH3-mimetic inhibitor series · Drug · BCL-2 inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 84%

MedAlectinib (Alecensa)

ALK / ROS1 TKI chemical series · Drug · ALK / ROS1 TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 79%

MedBrigatinib (Alunbrig)

ALK / ROS1 TKI chemical series · Drug · ALK / ROS1 TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 77%

MedFluoxetine (Prozac)

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보 · 승인·상용 · Core 유사 73%

MedLemborexant (Dayvigo)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 71%

MedLorlatinib (Lorbrena)

ALK / ROS1 TKI chemical series · Drug · ALK / ROS1 TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 77%

MedNiraparib (Zejula)

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedOlaparib (Lynparza)

PARP inhibitor chemical series · Drug · PARP inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedPalbociclib (Ibrance)

CDK4/6 inhibitor chemical series · Drug · CDK4/6 inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 77%

MedPralsetinib (Gavreto)

RET / MET / NTRK oncogene TKI series · Drug · RET / MET / NTRK TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedRibociclib (Kisqali)

CDK4/6 inhibitor chemical series · Drug · CDK4/6 inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 77%

MedRimegepant (Nurtec ODT)

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · 승인·상용 · Core 유사 82%

MedRosuvastatin (Crestor)

Statin HMG-CoA reductase inhibitor series · Drug · Statin / HMG-CoA

Drug · SMILES 확보 · 승인·상용 · Lead 후보

MedZolpidem (Ambien)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedAcalabrutinib (Calquence)

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedCanagliflozin (Invokana)

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 81%

MedAfatinib (Gilotrif)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedAlprazolam (Xanax)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedAtogepant (Qulipta)

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · 승인·상용 · Core 유사 82%

MedClonazepam (Klonopin)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedDabrafenib (Tafinlar)

BRAF / MEK inhibitor chemical series · Drug · BRAF / MEK

Drug · SMILES 확보 · 승인·상용 · Core 유사 65%

MedDacomitinib (Vizimpro)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedDaridorexant (Quviviq)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 71%

MedEmpagliflozin (Jardiance)

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 76%

MedSelpercatinib (Retevmo)

RET / MET / NTRK oncogene TKI series · Drug · RET / MET / NTRK TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 74%

MedSertraline (Zoloft)

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedTofacitinib (Xeljanz)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 66%

MedVemurafenib (Zelboraf)

BRAF / MEK inhibitor chemical series · Drug · BRAF / MEK

Drug · SMILES 확보 · 승인·상용 · Core 유사 65%

MedCapmatinib (Tabrecta)

RET / MET / NTRK oncogene TKI series · Drug · RET / MET / NTRK TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 70%

MedLarotrectinib (Vitrakvi)

RET / MET / NTRK oncogene TKI series · Drug · RET / MET / NTRK TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 68%

MedNaratriptan (Amerge)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · Core 유사 68%

MedSotagliflozin (Inpefa)

SGLT2 inhibitor series · Drug · SGLT2 inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedTepotinib (Tepmetko)

RET / MET / NTRK oncogene TKI series · Drug · RET / MET / NTRK TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 70%

MedTrametinib (Mekinist)

BRAF / MEK inhibitor chemical series · Drug · BRAF / MEK

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedUbrogepant (Ubrelvy)

CGRP gepant migraine series · Drug · Migraine · CGRP gepant

Drug · SMILES 확보 · 승인·상용 · Core 유사 79%

MedZolmitriptan (Zomig)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · Core 유사 68%

MedCrizotinib (Xalkori)

ALK / ROS1 TKI chemical series · Drug · ALK / ROS1 TKI

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedOzanimod (Zeposia)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedMedium exploration priority72

Mid-pool Exploration Score (X-B bin)

High exploration priority2DStructureClassExploration ScoreFactors
Med
Paroxetine (Paxil)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI86Drug · SMILES 확보 · 승인·상용 · Core 유사 65%
Med
Ponesimod (Ponvory)
MS S1P modulator series · Drug
MS · S1P86Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Suvorexant (Belsomra)
Sleep / hypnotic series · Drug
Sleep · hypnotic86Drug · SMILES 확보 · 승인·상용 · Core 유사 65%
Med
Upadacitinib (Rinvoq)
JAK inhibitor chemical series · Drug
JAK inhibitor86Drug · SMILES 확보 · 승인·상용 · Core 유사 66%
Med
Zaleplon (Sonata)
Sleep / hypnotic series · Drug
Sleep · hypnotic86Drug · SMILES 확보 · 승인·상용 · Core 유사 72%
Med
Entrectinib (Rozlytrek)
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI85Drug · SMILES 확보 · 승인·상용 · Core 유사 68%
Med
Gabapentin (Neurontin)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Rasagiline (Azilect)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Selegiline (Eldepryl)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Simvastatin (Zocor)
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Sumatriptan (Imitrex)
Migraine triptan series · Drug
Migraine · triptan85Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
ADC-Dara-101
Daraxonrasib scaffold family · ADC
KRAS inhibitor84ADC · SMILES 확보 · 임상 · Core 유사 100%
Med
Amphetamine (Adderall component)
ADHD stimulant / non-stimulant series · Drug
ADHD84Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
ARV-110 (bavdegalutamide)
PROTAC / bifunctional degrader series · Drug
PROTAC / degrader84Drug · SMILES 확보 · 임상 · Core 유사 98%
Med
Atorvastatin (Lipitor)
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA84Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Daraxon lead compound 1
Daraxonrasib scaffold family · Derivative
KRAS inhibitor84Derivative · SMILES 확보 · 임상 · Lead 후보
Med
Daraxonrasib
Daraxonrasib scaffold family · Drug
KRAS inhibitor84Drug · SMILES 확보 · 임상 · Core 유사 91%
Med
Methylphenidate (Ritalin)
ADHD stimulant / non-stimulant series · Drug
ADHD84Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Eszopiclone (Lunesta)
Sleep / hypnotic series · Drug
Sleep · hypnotic83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Lisdexamfetamine (Vyvanse)
ADHD stimulant / non-stimulant series · Drug
ADHD83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Patritumab deruxtecan (HER3-DXd)
Exatecan / DXd (TOP1 inhibitor) payload family · ADC
TOP1 inhibitor83ADC · SMILES 확보 · 임상 · Core 유사 100%
Med
Pravastatin (Pravachol)
Statin HMG-CoA reductase inhibitor series · Drug
Statin / HMG-CoA83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Pregabalin (Lyrica)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Repotrectinib (Augtyro)
RET / MET / NTRK oncogene TKI series · Drug
RET / MET / NTRK TKI83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Rizatriptan (Maxalt)
Migraine triptan series · Drug
Migraine · triptan83Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Survodutide (BI 456906)
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin83Drug · SMILES 확보 · 임상 · Core 유사 90%
Med
Pramipexole (Mirapex)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson82Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Retatrutide (LY3437943)
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin82Drug · SMILES 확보 · 임상 · Core 유사 87%
Med
Risperidone (Risperdal)
Atypical antipsychotic series · Drug
Antipsychotic82Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Rotigotine (Neupro)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson82Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
ARV-471 (vepdegestrant)
PROTAC / bifunctional degrader series · Drug
PROTAC / degrader81Drug · SMILES 확보 · 임상 · Core 유사 87%
Med
Atomoxetine (Strattera)
ADHD stimulant / non-stimulant series · Drug
ADHD81Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Daraxonrasib
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor81Drug · SMILES 확보 · 임상 · Core 유사 77%
Med
Divarasib (GDC-6036)
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor81Drug · SMILES 확보 · 임상 · Core 유사 77%
Med
Fingolimod (Gilenya)
MS S1P modulator series · Drug
MS · S1P81Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Garsorasib (D-1553)
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor81Drug · SMILES 확보 · 임상 · Core 유사 75%
Med
MRTX1133
KRAS G12D / RAS(ON) inhibitor series · Drug
KRAS inhibitor81Drug · SMILES 확보 · 임상 · Core 유사 85%
Med
Olomorasib (LY3537982)
KRAS G12C inhibitor chemical landscape · Drug
KRAS inhibitor81Drug · SMILES 확보 · 임상 · Core 유사 75%
Med
PBD-ADC example construct
PBD dimer ADC payload family · ADC
ADC payload81ADC · SMILES 확보 · 임상 · Core 유사 100%
Med
Siponimod (Mayzent)
MS S1P modulator series · Drug
MS · S1P81Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Duloxetine (Cymbalta)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid80Drug · SMILES 확보 · 승인·상용
Med
Galantamine (Razadyne)
Cognitive modulator series · Drug
Cognition · dementia80Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Milnacipran (Savella)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid80Drug · SMILES 확보 · 승인·상용
Med
Quetiapine (Seroquel)
Atypical antipsychotic series · Drug
Antipsychotic80Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Lisaftoclax (APG-2575)
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor79Drug · SMILES 확보 · 임상 · Core 유사 83%
Med
Navitoclax (ABT-263)
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor79Drug · SMILES 확보 · 임상 · Core 유사 84%
Med
RMC-9805 (G12D RAS(ON))
KRAS G12D / RAS(ON) inhibitor series · Drug
KRAS inhibitor79Drug · SMILES 확보 · 임상 · Core 유사 78%
Med
Sonrotoclax (BGB-11417)
BCL-2 BH3-mimetic inhibitor series · Drug
BCL-2 inhibitor79Drug · SMILES 확보 · 임상 · Core 유사 83%
Med
Viloxazine (Qelbree)
ADHD stimulant / non-stimulant series · Drug
ADHD79Drug · SMILES 확보 · 승인·상용 · 중간 유사도
Med
Irinotecan (CPT-11)
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor78Drug · SMILES 확보 · 승인·상용
Med
Lazertinib (Lazcluze)
EGFR tyrosine kinase inhibitor series · Drug
EGFR TKI78Drug · SMILES 확보 · 승인·상용
Med
MK-0616 (enlicitide development code)
PCSK9 inhibitor chemical & modality series · Derivative
PCSK9 / LDL-C78Derivative · SMILES 확보 · 임상 · Core 유사 100%
Med
RMC-6236 (daraxonrasib, RAS(ON))
KRAS G12D / RAS(ON) inhibitor series · Drug
KRAS inhibitor77Drug · SMILES 확보 · 임상 · Core 유사 78%
Med
Asciminib (Scemblix)
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI76Drug · SMILES 확보 · 승인·상용
Med
Cobimetinib (Cotellic)
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK75Drug · SMILES 확보 · 승인·상용
Med
Capivasertib (Truqap)
PI3K / AKT / mTOR inhibitor series · Drug
PI3K / AKT / mTOR74Drug · SMILES 확보 · 승인·상용
Med
Inclisiran (Leqvio)
PCSK9 inhibitor chemical & modality series · Drug
PCSK9 / LDL-C74Drug · SMILES 확보 · 승인·상용
Med
Ponatinib (Iclusig)
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI74Drug · SMILES 확보 · 승인·상용
Med
Abemaciclib (Verzenio)
CDK4/6 inhibitor chemical series · Drug
CDK4/6 inhibitor73Drug · SMILES 확보 · 승인·상용
Med
Fedratinib (Inrebic)
JAK inhibitor chemical series · Drug
JAK inhibitor73Drug · SMILES 확보 · 승인·상용
Med
Levodopa (L-DOPA)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson73Drug · SMILES 확보 · 승인·상용
Med
Zanubrutinib (Brukinsa)
BTK inhibitor chemical series · Drug
BTK inhibitor73Drug · SMILES 확보 · 승인·상용
Med
ADC-Dara-102
Daraxonrasib scaffold family · ADC
KRAS inhibitor72ADC · SMILES 확보 · Core 유사 100%
Med
Daraxon lead compound 2
Daraxonrasib scaffold family · Derivative
KRAS inhibitor72Derivative · SMILES 확보 · Lead 후보 · Core 유사 84%
Med
Dasatinib (Sprycel)
BCR-ABL TKI chemical series · Drug
BCR-ABL TKI72Drug · SMILES 확보 · 승인·상용
Med
Encorafenib (Braftovi)
BRAF / MEK inhibitor chemical series · Drug
BRAF / MEK72Drug · SMILES 확보 · 승인·상용
Med
Carbidopa
Parkinson dopaminergic / MAO-B series · Drug
Parkinson71Drug · SMILES 확보 · 승인·상용
Med
Dato-DXd (TROP2, alt node)
Exatecan / DXd (TOP1 inhibitor) payload family · ADC
TOP1 inhibitor71ADC · SMILES 확보 · Core 유사 100%
Med
Duocarmycin-payload ADC example
Duocarmycin CPI ADC payload series · ADC
ADC payload71ADC · SMILES 확보 · 임상 · 중간 유사도
Med
Entacapone (Comtan)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson71Drug · SMILES 확보 · 승인·상용
Med
Glembatumumab vedotin
MMAE (auristatin) payload family · ADC
ADC payload71ADC · SMILES 확보 · Core 유사 100%
Med
Tivozanib vedotin (example)
MMAE (auristatin) payload family · ADC
ADC payload71ADC · SMILES 확보 · Core 유사 100%
MedParoxetine (Paxil)

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보 · 승인·상용 · Core 유사 65%

MedPonesimod (Ponvory)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSuvorexant (Belsomra)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 65%

MedUpadacitinib (Rinvoq)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용 · Core 유사 66%

MedZaleplon (Sonata)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · Core 유사 72%

MedEntrectinib (Rozlytrek)

RET / MET / NTRK oncogene TKI series · Drug · RET / MET / NTRK TKI

Drug · SMILES 확보 · 승인·상용 · Core 유사 68%

MedGabapentin (Neurontin)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRasagiline (Azilect)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSelegiline (Eldepryl)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSimvastatin (Zocor)

Statin HMG-CoA reductase inhibitor series · Drug · Statin / HMG-CoA

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSumatriptan (Imitrex)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedADC-Dara-101

Daraxonrasib scaffold family · ADC · KRAS inhibitor

ADC · SMILES 확보 · 임상 · Core 유사 100%

MedARV-110 (bavdegalutamide)

PROTAC / bifunctional degrader series · Drug · PROTAC / degrader

Drug · SMILES 확보 · 임상 · Core 유사 98%

MedAtorvastatin (Lipitor)

Statin HMG-CoA reductase inhibitor series · Drug · Statin / HMG-CoA

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedDaraxon lead compound 1

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · 임상 · Lead 후보

MedDaraxonrasib

Daraxonrasib scaffold family · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 91%

MedMethylphenidate (Ritalin)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedEszopiclone (Lunesta)

Sleep / hypnotic series · Drug · Sleep · hypnotic

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedLisdexamfetamine (Vyvanse)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedPravastatin (Pravachol)

Statin HMG-CoA reductase inhibitor series · Drug · Statin / HMG-CoA

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedPregabalin (Lyrica)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRepotrectinib (Augtyro)

RET / MET / NTRK oncogene TKI series · Drug · RET / MET / NTRK TKI

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRizatriptan (Maxalt)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedSurvodutide (BI 456906)

GLP-1 / incretin agonist series · Drug · GLP-1 / incretin

Drug · SMILES 확보 · 임상 · Core 유사 90%

MedPramipexole (Mirapex)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRetatrutide (LY3437943)

GLP-1 / incretin agonist series · Drug · GLP-1 / incretin

Drug · SMILES 확보 · 임상 · Core 유사 87%

MedRisperidone (Risperdal)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedRotigotine (Neupro)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedARV-471 (vepdegestrant)

PROTAC / bifunctional degrader series · Drug · PROTAC / degrader

Drug · SMILES 확보 · 임상 · Core 유사 87%

MedAtomoxetine (Strattera)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedDaraxonrasib

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 77%

MedDivarasib (GDC-6036)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 77%

MedFingolimod (Gilenya)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedGarsorasib (D-1553)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 75%

MedMRTX1133

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 85%

MedOlomorasib (LY3537982)

KRAS G12C inhibitor chemical landscape · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 75%

MedPBD-ADC example construct

PBD dimer ADC payload family · ADC · ADC payload

ADC · SMILES 확보 · 임상 · Core 유사 100%

MedSiponimod (Mayzent)

MS S1P modulator series · Drug · MS · S1P

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedDuloxetine (Cymbalta)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용

MedGalantamine (Razadyne)

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedMilnacipran (Savella)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용

MedQuetiapine (Seroquel)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedLisaftoclax (APG-2575)

BCL-2 BH3-mimetic inhibitor series · Drug · BCL-2 inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 83%

MedNavitoclax (ABT-263)

BCL-2 BH3-mimetic inhibitor series · Drug · BCL-2 inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 84%

MedRMC-9805 (G12D RAS(ON))

KRAS G12D / RAS(ON) inhibitor series · Drug · KRAS inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 78%

MedSonrotoclax (BGB-11417)

BCL-2 BH3-mimetic inhibitor series · Drug · BCL-2 inhibitor

Drug · SMILES 확보 · 임상 · Core 유사 83%

MedViloxazine (Qelbree)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용 · 중간 유사도

MedIrinotecan (CPT-11)

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

Drug · SMILES 확보 · 승인·상용

MedLazertinib (Lazcluze)

EGFR tyrosine kinase inhibitor series · Drug · EGFR TKI

Drug · SMILES 확보 · 승인·상용

MedAsciminib (Scemblix)

BCR-ABL TKI chemical series · Drug · BCR-ABL TKI

Drug · SMILES 확보 · 승인·상용

MedCobimetinib (Cotellic)

BRAF / MEK inhibitor chemical series · Drug · BRAF / MEK

Drug · SMILES 확보 · 승인·상용

MedCapivasertib (Truqap)

PI3K / AKT / mTOR inhibitor series · Drug · PI3K / AKT / mTOR

Drug · SMILES 확보 · 승인·상용

MedInclisiran (Leqvio)

PCSK9 inhibitor chemical & modality series · Drug · PCSK9 / LDL-C

Drug · SMILES 확보 · 승인·상용

MedPonatinib (Iclusig)

BCR-ABL TKI chemical series · Drug · BCR-ABL TKI

Drug · SMILES 확보 · 승인·상용

MedAbemaciclib (Verzenio)

CDK4/6 inhibitor chemical series · Drug · CDK4/6 inhibitor

Drug · SMILES 확보 · 승인·상용

MedFedratinib (Inrebic)

JAK inhibitor chemical series · Drug · JAK inhibitor

Drug · SMILES 확보 · 승인·상용

MedLevodopa (L-DOPA)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

MedZanubrutinib (Brukinsa)

BTK inhibitor chemical series · Drug · BTK inhibitor

Drug · SMILES 확보 · 승인·상용

MedADC-Dara-102

Daraxonrasib scaffold family · ADC · KRAS inhibitor

ADC · SMILES 확보 · Core 유사 100%

MedDaraxon lead compound 2

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Lead 후보 · Core 유사 84%

MedDasatinib (Sprycel)

BCR-ABL TKI chemical series · Drug · BCR-ABL TKI

Drug · SMILES 확보 · 승인·상용

MedEncorafenib (Braftovi)

BRAF / MEK inhibitor chemical series · Drug · BRAF / MEK

Drug · SMILES 확보 · 승인·상용

MedCarbidopa

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

MedDato-DXd (TROP2, alt node)

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

ADC · SMILES 확보 · Core 유사 100%

MedEntacapone (Comtan)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

MedGlembatumumab vedotin

MMAE (auristatin) payload family · ADC · ADC payload

ADC · SMILES 확보 · Core 유사 100%

LowLow exploration priority92

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

High exploration priority2DStructureClassExploration ScoreFactors
Low
Ado-trastuzumab emtansine (Kadcyla)
DM1 / maytansinoid payload family · ADC
Maytansinoid70ADC · SMILES 확보 · 승인·상용
Low
Edaravone (Radicava)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
Low
Eletriptan (Relpax)
Migraine triptan series · Drug
Migraine · triptan70Drug · SMILES 확보 · 승인·상용
Low
Exatecan
Exatecan / DXd (TOP1 inhibitor) payload family · Drug
TOP1 inhibitor70Drug · SMILES 확보 · Core 유사 86%
Low
Fluvoxamine (Luvox)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI70Drug · SMILES 확보 · 승인·상용
Low
Guanfacine (Intuniv)
ADHD stimulant / non-stimulant series · Drug
ADHD70Drug · SMILES 확보 · 승인·상용
Low
Orforglipron
GLP-1 / incretin agonist series · Drug
GLP-1 / incretin70Drug · SMILES 확보 · 임상
Low
Riluzole (Rilutek)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
Low
Sodium phenylbutyrate (Relyvrio component)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
Low
Tapentadol (Nucynta)
Neuropathic gabapentinoid / SNRI series · Drug
Neuropathic · gabapentinoid70Drug · SMILES 확보 · 승인·상용
Low
Taurursodiol (Relyvrio component)
ALS neuroprotectant series · Drug
ALS70Drug · SMILES 확보 · 승인·상용
Low
Topiramate (Topamax)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED70Drug · SMILES 확보 · 승인·상용
Low
Valproic acid (Depakote)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED70Drug · SMILES 확보 · 승인·상용
Low
Aripiprazole (Abilify)
Atypical antipsychotic series · Drug
Antipsychotic69Drug · SMILES 확보 · 승인·상용
Low
Camidanlumab tesirine
PBD dimer ADC payload family · ADC
ADC payload69ADC · SMILES 확보 · Core 유사 100%
Low
Dabrafenib + trametinib (combo)
BRAF / MEK inhibitor chemical series · Derivative
BRAF / MEK69Derivative · SMILES 확보 · 임상 · 중간 유사도
Low
Ropinirole (Requip)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson69Drug · SMILES 확보 · 승인·상용
Low
Safinamide (Xadago)
Parkinson dopaminergic / MAO-B series · Drug
Parkinson69Drug · SMILES 확보 · 승인·상용
Low
SN-38 (active metabolite)
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor68Drug · SMILES 확보 · Core 유사 80%
Low
Cabazitaxel (Jevtana)
Taxane diterpenoid series · Drug
Taxane / microtubule67Drug · SMILES 확보 · 승인·상용
Low
Fatty-acid acylated GLP-1 SAR analog
GLP-1 / incretin agonist series · Derivative
GLP-1 / incretin67Derivative · SMILES 확보 · Core 유사 100%
Low
MMAE-PEG4 analog
MMAE (auristatin) payload family · Derivative
ADC payload67Derivative · SMILES 확보 · Core 유사 100%
Low
Olanzapine (Zyprexa)
Atypical antipsychotic series · Drug
Antipsychotic67Drug · SMILES 확보 · 승인·상용
Low
Daraxonrasib analog 01
Daraxonrasib scaffold family · Derivative
KRAS inhibitor66Derivative · SMILES 확보 · Core 유사 91%
Low
DXd hydroxy analog
Exatecan / DXd (TOP1 inhibitor) payload family · Derivative
TOP1 inhibitor66Derivative · SMILES 확보 · Core 유사 94%
Low
Lerodalcibep (LIB003)
PCSK9 inhibitor chemical & modality series · Drug
PCSK9 / LDL-C66Drug · SMILES 확보 · 임상
Low
Lorazepam (Ativan)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA66Drug · SMILES 확보 · Core 유사 81%
Low
PROTAC SAR linker-length analog
PROTAC / bifunctional degrader series · Derivative
PROTAC / degrader66Derivative · SMILES 확보 · Core 유사 98%
Low
Daraxonrasib analog 02
Daraxonrasib scaffold family · Derivative
KRAS inhibitor65Derivative · SMILES 확보 · Core 유사 88%
Low
Rubitecan (oral TOP1)
SN-38 / irinotecan (TOP1) small-molecule series · Drug
TOP1 inhibitor65Drug · SMILES 확보 · Core 유사 79%
Low
Donepezil (Aricept)
Cognitive modulator series · Drug
Cognition · dementia64Drug · SMILES 확보 · Core 유사 67%
Low
EGFR C797S-resistance analog
EGFR tyrosine kinase inhibitor series · Derivative
EGFR TKI64Derivative · SMILES 확보 · Core 유사 88%
Low
Escitalopram (Lexapro)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI64Drug · SMILES 확보 · Core 유사 65%
Low
KRAS chloro-bridge analog
KRAS G12C inhibitor chemical landscape · Derivative
KRAS inhibitor64Derivative · SMILES 확보 · Core 유사 83%
Low
KRAS piperazine SAR analog
KRAS G12C inhibitor chemical landscape · Derivative
KRAS inhibitor64Derivative · SMILES 확보 · Core 유사 83%
Low
MMAE C-terminal SAR analog
MMAE (auristatin) payload family · Derivative
ADC payload64Derivative · SMILES 확보 · Core 유사 88%
Low
DXd membrane-permeability SAR analog
Exatecan / DXd (TOP1 inhibitor) payload family · Derivative
TOP1 inhibitor63Derivative · SMILES 확보 · Core 유사 83%
Low
G12D SAR piperidine analog
KRAS G12D / RAS(ON) inhibitor series · Derivative
KRAS inhibitor63Derivative · SMILES 확보 · Core 유사 85%
Low
KRAS SAR analog A (F-aryl walk)
KRAS G12C inhibitor chemical landscape · Derivative
KRAS inhibitor63Derivative · SMILES 확보 · Core 유사 76%
Low
KRAS SAR analog B (from analog A)
KRAS G12C inhibitor chemical landscape · Derivative
KRAS inhibitor63Derivative · SMILES 확보 · Core 유사 76%
Low
Oral PCSK9i amide SAR analog
PCSK9 inhibitor chemical & modality series · Derivative
PCSK9 / LDL-C63Derivative · SMILES 확보 · Core 유사 86%
Low
Oral PCSK9i fluoro-macrocycle analog
PCSK9 inhibitor chemical & modality series · Derivative
PCSK9 / LDL-C63Derivative · SMILES 확보 · Core 유사 86%
Low
BCR-ABL SAR methyl analog
BCR-ABL TKI chemical series · Derivative
BCR-ABL TKI62Derivative · SMILES 확보 · Core 유사 82%
Low
EGFR morpholine SAR analog
EGFR tyrosine kinase inhibitor series · Derivative
EGFR TKI62Derivative · SMILES 확보 · Core 유사 76%
Low
G12D fluoro-aryl SAR analog
KRAS G12D / RAS(ON) inhibitor series · Derivative
KRAS inhibitor62Derivative · SMILES 확보 · Core 유사 82%
Low
KRAS PROTAC hybrid 1
KRAS G12C inhibitor chemical landscape · Derivative
KRAS inhibitor62Derivative · SMILES 확보 · Core 유사 73%
Low
EGFR SAR analog (acrylamide branch)
EGFR tyrosine kinase inhibitor series · Derivative
EGFR TKI61Derivative · SMILES 확보 · Core 유사 74%
Low
BCL-2 SAR sulfonamide analog
BCL-2 BH3-mimetic inhibitor series · Derivative
BCL-2 inhibitor60Derivative · SMILES 확보 · Core 유사 75%
Low
Carbamazepine (Tegretol)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED60Drug · SMILES 확보 · 중간 유사도
Low
Daraxonrasib analog 03 (warhead methyl)
Daraxonrasib scaffold family · Derivative
KRAS inhibitor60Derivative · SMILES 확보 · 중간 유사도
Low
Osimertinib active metabolite (AZ7550)
EGFR tyrosine kinase inhibitor series · Derivative
EGFR TKI60Derivative · SMILES 확보 · Core 유사 67%
Low
SN-38 lipophile analog
SN-38 / irinotecan (TOP1) small-molecule series · Derivative
TOP1 inhibitor60Derivative · SMILES 확보 · Core 유사 74%
Low
BTK butynamide SAR analog
BTK inhibitor chemical series · Derivative
BTK inhibitor59Derivative · SMILES 확보 · Core 유사 72%
Low
CDK SAR piperazine analog
CDK4/6 inhibitor chemical series · Derivative
CDK4/6 inhibitor59Derivative · SMILES 확보 · Core 유사 72%
Low
PARP fluoro-aryl analog
PARP inhibitor chemical series · Derivative
PARP inhibitor59Derivative · SMILES 확보 · Core 유사 70%
Low
PARP SAR indole analog
PARP inhibitor chemical series · Derivative
PARP inhibitor59Derivative · SMILES 확보 · Core 유사 70%
Low
ALK macrocycle SAR analog
ALK / ROS1 TKI chemical series · Derivative
ALK / ROS1 TKI58Derivative · SMILES 확보 · Core 유사 79%
Low
Aspograstat (HRS-4642-class G12D)
KRAS G12D / RAS(ON) inhibitor series · Drug
KRAS inhibitor58Drug · SMILES 확보 · 임상
Low
Fluorine-walk analog
SSRI / SNRI antidepressant series · Derivative
Antidepressant · SSRI/SNRI58Derivative · SMILES 확보 · Core 유사 73%
Low
Lamotrigine (Lamictal)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED58Drug · SMILES 확보 · 중간 유사도
Low
Methyl-substituted analog
Benzodiazepine GABA-A modulators · Derivative
Anxiolytic · GABA58Derivative · SMILES 확보 · Core 유사 74%
Low
Duocarmycin SAR indole analog
Duocarmycin CPI ADC payload series · Derivative
ADC payload57Derivative · SMILES 확보 · 중간 유사도
Low
PI3K SAR sulfonamide analog
PI3K / AKT / mTOR inhibitor series · Derivative
PI3K / AKT / mTOR57Derivative · SMILES 확보 · 중간 유사도
Low
CDK amide-extended analog
CDK4/6 inhibitor chemical series · Derivative
CDK4/6 inhibitor56Derivative · SMILES 확보 · 중간 유사도
Low
Demethoxy donepezil analog
Cognitive modulator series · Derivative
Cognition · dementia56Derivative · SMILES 확보 · Core 유사 67%
Low
Rivastigmine (Exelon)
Cognitive modulator series · Drug
Cognition · dementia55Drug · SMILES 확보
Low
Midazolam (Versed)
Benzodiazepine GABA-A modulators · Drug
Anxiolytic · GABA52Drug · SMILES 확보
Low
SN-38 (irinotecan active)
Exatecan / DXd (TOP1 inhibitor) payload family · Drug
TOP1 inhibitor52Drug · SMILES 확보
Low
BRD4 PROTAC example (dBET-class)
PROTAC / bifunctional degrader series · Derivative
PROTAC / degrader51Derivative · SMILES 확보
Low
Levetiracetam (Keppra)
Antiepileptic drug chemical series · Drug
Antiepileptic · AED51Drug · SMILES 확보
Low
Venlafaxine (SNRI)
SSRI / SNRI antidepressant series · Drug
Antidepressant · SSRI/SNRI50Drug · SMILES 확보
Low
BTK PROTAC example
PROTAC / bifunctional degrader series · Derivative
PROTAC / degrader49Derivative · SMILES 확보
Low
Memantine (Namenda)
Cognitive modulator series · Drug
Cognition · dementia48Drug · SMILES 확보
Low
Ethyl homolog analog
Antiepileptic drug chemical series · Derivative
Antiepileptic · AED44Derivative · SMILES 확보
Low
Bivatuzumab mertansine
DM1 / maytansinoid payload family · ADC
Maytansinoid42ADC · SMILES 확보
Low
KRAS PROTAC cross-ref node
PROTAC / bifunctional degrader series · Derivative
PROTAC / degrader40Derivative · SMILES 확보
Low
Fluoro-catechol analog
Parkinson dopaminergic / MAO-B series · Derivative
Parkinson39Derivative · SMILES 확보
Low
Taxane C10 ester analog
Taxane diterpenoid series · Derivative
Taxane / microtubule39Derivative · SMILES 확보
Low
Des-hydroxy fingolimod analog
MS S1P modulator series · Derivative
MS · S1P38Derivative · SMILES 확보
Low
Des-hydroxy ponesimod analog
MS S1P modulator series · Derivative
MS · S1P38Derivative · SMILES 확보
Low
Des-methyl zolpidem analog
Sleep / hypnotic series · Derivative
Sleep · hypnotic38Derivative · SMILES 확보
Low
Des-trifluoromethoxy riluzole analog
ALS neuroprotectant series · Derivative
ALS38Derivative · SMILES 확보
Low
DM1 N-de methyl analog
DM1 / maytansinoid payload family · Derivative
Maytansinoid38Derivative · SMILES 확보
Low
Edaravone methyl-walk analog
ALS neuroprotectant series · Derivative
ALS38Derivative · SMILES 확보
Low
Fluoro-phenethylamine analog
ADHD stimulant / non-stimulant series · Derivative
ADHD38Derivative · SMILES 확보
Low
Gabapentin methyl homolog
Neuropathic gabapentinoid / SNRI series · Derivative
Neuropathic · gabapentinoid38Derivative · SMILES 확보
Low
Methyl-indole triptan analog
Migraine triptan series · Derivative
Migraine · triptan38Derivative · SMILES 확보
Low
Fluoro-aryl C-glucoside analog
SGLT2 inhibitor series · Derivative
SGLT2 inhibitor37Derivative · SMILES 확보
Low
Fluoro-phenyl statin analog
Statin HMG-CoA reductase inhibitor series · Derivative
Statin / HMG-CoA37Derivative · SMILES 확보
Low
Fluoro-piperazine analog
Atypical antipsychotic series · Derivative
Antipsychotic37Derivative · SMILES 확보
Low
Taxane sidechain-modified analog
Taxane diterpenoid series · Derivative
Taxane / microtubule37Derivative · SMILES 확보
Low
Fluoro-benzimidazole gepant analog
CGRP gepant migraine series · Derivative
Migraine · CGRP gepant36Derivative · SMILES 확보
LowEdaravone (Radicava)

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보 · 승인·상용

LowEletriptan (Relpax)

Migraine triptan series · Drug · Migraine · triptan

Drug · SMILES 확보 · 승인·상용

LowExatecan

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

Drug · SMILES 확보 · Core 유사 86%

LowFluvoxamine (Luvox)

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보 · 승인·상용

LowGuanfacine (Intuniv)

ADHD stimulant / non-stimulant series · Drug · ADHD

Drug · SMILES 확보 · 승인·상용

LowOrforglipron

GLP-1 / incretin agonist series · Drug · GLP-1 / incretin

Drug · SMILES 확보 · 임상

LowRiluzole (Rilutek)

ALS neuroprotectant series · Drug · ALS

Drug · SMILES 확보 · 승인·상용

LowTapentadol (Nucynta)

Neuropathic gabapentinoid / SNRI series · Drug · Neuropathic · gabapentinoid

Drug · SMILES 확보 · 승인·상용

LowTopiramate (Topamax)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 승인·상용

LowValproic acid (Depakote)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 승인·상용

LowAripiprazole (Abilify)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용

LowCamidanlumab tesirine

PBD dimer ADC payload family · ADC · ADC payload

ADC · SMILES 확보 · Core 유사 100%

LowDabrafenib + trametinib (combo)

BRAF / MEK inhibitor chemical series · Derivative · BRAF / MEK

Derivative · SMILES 확보 · 임상 · 중간 유사도

LowRopinirole (Requip)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

LowSafinamide (Xadago)

Parkinson dopaminergic / MAO-B series · Drug · Parkinson

Drug · SMILES 확보 · 승인·상용

LowSN-38 (active metabolite)

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

Drug · SMILES 확보 · Core 유사 80%

LowCabazitaxel (Jevtana)

Taxane diterpenoid series · Drug · Taxane / microtubule

Drug · SMILES 확보 · 승인·상용

LowMMAE-PEG4 analog

MMAE (auristatin) payload family · Derivative · ADC payload

Derivative · SMILES 확보 · Core 유사 100%

LowOlanzapine (Zyprexa)

Atypical antipsychotic series · Drug · Antipsychotic

Drug · SMILES 확보 · 승인·상용

LowDaraxonrasib analog 01

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 91%

LowDXd hydroxy analog

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

Derivative · SMILES 확보 · Core 유사 94%

LowLerodalcibep (LIB003)

PCSK9 inhibitor chemical & modality series · Drug · PCSK9 / LDL-C

Drug · SMILES 확보 · 임상

LowLorazepam (Ativan)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보 · Core 유사 81%

LowDaraxonrasib analog 02

Daraxonrasib scaffold family · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 88%

LowRubitecan (oral TOP1)

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

Drug · SMILES 확보 · Core 유사 79%

LowDonepezil (Aricept)

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보 · Core 유사 67%

LowEGFR C797S-resistance analog

EGFR tyrosine kinase inhibitor series · Derivative · EGFR TKI

Derivative · SMILES 확보 · Core 유사 88%

LowEscitalopram (Lexapro)

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보 · Core 유사 65%

LowKRAS chloro-bridge analog

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 83%

LowKRAS piperazine SAR analog

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 83%

LowMMAE C-terminal SAR analog

MMAE (auristatin) payload family · Derivative · ADC payload

Derivative · SMILES 확보 · Core 유사 88%

LowG12D SAR piperidine analog

KRAS G12D / RAS(ON) inhibitor series · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 85%

LowOral PCSK9i amide SAR analog

PCSK9 inhibitor chemical & modality series · Derivative · PCSK9 / LDL-C

Derivative · SMILES 확보 · Core 유사 86%

LowBCR-ABL SAR methyl analog

BCR-ABL TKI chemical series · Derivative · BCR-ABL TKI

Derivative · SMILES 확보 · Core 유사 82%

LowEGFR morpholine SAR analog

EGFR tyrosine kinase inhibitor series · Derivative · EGFR TKI

Derivative · SMILES 확보 · Core 유사 76%

LowG12D fluoro-aryl SAR analog

KRAS G12D / RAS(ON) inhibitor series · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 82%

LowKRAS PROTAC hybrid 1

KRAS G12C inhibitor chemical landscape · Derivative · KRAS inhibitor

Derivative · SMILES 확보 · Core 유사 73%

LowBCL-2 SAR sulfonamide analog

BCL-2 BH3-mimetic inhibitor series · Derivative · BCL-2 inhibitor

Derivative · SMILES 확보 · Core 유사 75%

LowCarbamazepine (Tegretol)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 중간 유사도

LowSN-38 lipophile analog

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

Derivative · SMILES 확보 · Core 유사 74%

LowBTK butynamide SAR analog

BTK inhibitor chemical series · Derivative · BTK inhibitor

Derivative · SMILES 확보 · Core 유사 72%

LowCDK SAR piperazine analog

CDK4/6 inhibitor chemical series · Derivative · CDK4/6 inhibitor

Derivative · SMILES 확보 · Core 유사 72%

LowPARP fluoro-aryl analog

PARP inhibitor chemical series · Derivative · PARP inhibitor

Derivative · SMILES 확보 · Core 유사 70%

LowPARP SAR indole analog

PARP inhibitor chemical series · Derivative · PARP inhibitor

Derivative · SMILES 확보 · Core 유사 70%

LowALK macrocycle SAR analog

ALK / ROS1 TKI chemical series · Derivative · ALK / ROS1 TKI

Derivative · SMILES 확보 · Core 유사 79%

LowFluorine-walk analog

SSRI / SNRI antidepressant series · Derivative · Antidepressant · SSRI/SNRI

Derivative · SMILES 확보 · Core 유사 73%

LowLamotrigine (Lamictal)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보 · 중간 유사도

LowMethyl-substituted analog

Benzodiazepine GABA-A modulators · Derivative · Anxiolytic · GABA

Derivative · SMILES 확보 · Core 유사 74%

LowPI3K SAR sulfonamide analog

PI3K / AKT / mTOR inhibitor series · Derivative · PI3K / AKT / mTOR

Derivative · SMILES 확보 · 중간 유사도

LowCDK amide-extended analog

CDK4/6 inhibitor chemical series · Derivative · CDK4/6 inhibitor

Derivative · SMILES 확보 · 중간 유사도

LowDemethoxy donepezil analog

Cognitive modulator series · Derivative · Cognition · dementia

Derivative · SMILES 확보 · Core 유사 67%

LowMidazolam (Versed)

Benzodiazepine GABA-A modulators · Drug · Anxiolytic · GABA

Drug · SMILES 확보

LowLevetiracetam (Keppra)

Antiepileptic drug chemical series · Drug · Antiepileptic · AED

Drug · SMILES 확보

LowVenlafaxine (SNRI)

SSRI / SNRI antidepressant series · Drug · Antidepressant · SSRI/SNRI

Drug · SMILES 확보

LowBTK PROTAC example

PROTAC / bifunctional degrader series · Derivative · PROTAC / degrader

Derivative · SMILES 확보

LowMemantine (Namenda)

Cognitive modulator series · Drug · Cognition · dementia

Drug · SMILES 확보

LowEthyl homolog analog

Antiepileptic drug chemical series · Derivative · Antiepileptic · AED

Derivative · SMILES 확보

LowFluoro-catechol analog

Parkinson dopaminergic / MAO-B series · Derivative · Parkinson

Derivative · SMILES 확보

LowTaxane C10 ester analog

Taxane diterpenoid series · Derivative · Taxane / microtubule

Derivative · SMILES 확보

LowDM1 N-de methyl analog

DM1 / maytansinoid payload family · Derivative · Maytansinoid

Derivative · SMILES 확보

LowGabapentin methyl homolog

Neuropathic gabapentinoid / SNRI series · Derivative · Neuropathic · gabapentinoid

Derivative · SMILES 확보

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 4:01:55 · 캐시 5분 · 전체 패밀리