Elix, CBI, フォーカストセッション, はじめてのAI創薬とElixにおける事例紹介

Transcript

1. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
   $#*ֶձϑΥʔΧετηογϣϯ
   ͸͡Ίͯͷ"*૑ༀͱ&MJYʹ͓͚Δࣄྫ঺հ
   גࣜձࣾ&MJYɹ
   $&0݁৓৳࠸
   2021/10/28
   1
   

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2. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
   &MJYʹ͓͚Δ"*૑ༀ
   2
   

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3. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
   Խֶۭؒͷ޿େ͞
   3
   ଘࡏ͠͏Δdrug-likeͳԽ߹෺ͷύλʔϯ਺
   ~1060
   ଠཅܥʹଘࡏ͢Δݪࢠ਺
   ~1057
   

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4. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
   Խֶۭؒ
   4
   Chemical space of
   
   
   drug-like molecules (ʙ1060)
   CAS database (ʙ108)
   

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5. 3FTUSJDUFE˜&MJY *OD
   ෼ࢠઃܭ
   5
   Image Source: Sanchez-Lengeling et al. (2018)
   Drug-likeͳ෼ࢠ͸ʙ1060ݸ
   ࣮ݧ/γϛϡϨʔγϣϯ ༧ଌϞσϧ ੜ੒Ϟσϧ
   

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6. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
   "*૑ༀϓϥοτϑΥʔϜ&MJY%JTDPWFSZ5.ͷओͳϞδϡʔϧ
   6
   Elix Predict Predict Properties of Molecule
   Suggest Promising Molecules
   Suggest Synthetic Routes
   Elix Create
   Elix Synthesize
   Properties
   Model
   Model
   Model
   

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7. 3FTUSJDUFE˜&MJY *OD
   Α͘༻͍ΒΕΔදݱํ๏
   7
   Fingerprint SMILES Graph
   Image Source: Meter & Coote (2019), Schwalbe-Koda & Gómez-Bombarelli (2019)
   

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8. ಛʹΑ͘༻͍ΒΕΔදݱํ๏
   8
   • Fingerprint
   
   
   • ༷ʑͳछྨ͕ଘࡏ͢Δ͕ECFPͳͲ͕ಛʹ༗໊
   
   
   • ֤Ϗοτ͕ಛఆͷߏ଄ʹରԠ
   
   
   • Collision͕ى͖ͯ͠·͏Մೳੑ͕͋Δ
   
   
   • InvertibleͰͳ͍
   

   • SMILES
   
   
   • Խ߹෺Λจࣈྻͱͯ͠දݱ
   
   
   • ҰͭͷԽ߹෺ʹରͯ͠Ұҙʹܾ·Βͳ͍
   
   
   • Θ͔ͣʹҟͳΔԽ߹෺΋SMILESͱͯ͠͸େ͖͘มΘͬͯ͠·͏৔߹΋
   

   ʢԽ߹෺ͷsimilarityΛදݱ͢ΔΑ͏ʹσβΠϯ͞Ε͍ͯͳ͍ʣ
   

   • Graph
   
   
   • Խ߹෺ΛϊʔυΛΤοδͱͯ͠දݱ
   
   
   • ࣗવͳදݱํ๏ʹࢥ͑Δ
   Image Source: Jin et al. (2018)
   

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9. ༷ʑͳ༧ଌϞσϧ
   9
   Wu et al. (2017)
   άϥϑϕʔεͷϞσϧͷํ͕ྑ͍݁Ռ͕Ͱ͋Δ͜ͱ͕ଟ͍͕ɺ༏ҐͳϞσϧ͸λεΫʹΑͬͯมΘΔ
   

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10. $BTF4UVEZ
    

    $07*%࣏ྍༀީิͷ୳ࡧ
    

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11. $BTF4UVEZ$07*%
    11
    💊 Identi
    fi
    ed Drug Candidates Using AI
    https://arxiv.org/abs/2006.06523
    Paper
    Media
    Active/Inactive
    Model
    FDA Approved
    Drugs
    Drug Repositioning
    

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12. λʔήοτͱσʔλ
    12
    • σʔληοτΛͲ͏͢Δ͔͕໰୊
    
    
    • ৽͍͠΢ΠϧεͳͷͰ׆ੑʹؔ͢Δσʔλ͸౰વͳ͍
    
    
    • RNA dependent RNA polymerase (RdRp)
    
    
    • ΄ͱΜͲͷRNA΢ΠϧεͰଘࡏ͍ͯ͠Δ
    
    
    • ׆ੑ෦Ґͷߏ଄͕ҟͳΔ΢ΠϧεͰ΋ࣅ͍ͯΔ
    
    
    • HCVɺϙϦΦ΢Πϧεɺσϯά΢ΠϧεɺΠϯϑϧΤϯβ΢ΠϧεͷRdRp
    ʹର͢Δ્֐׆ੑσʔλΛར༻Ͱ͖Δ
    
    
    • ਓମʹରԠ͢Δ΋ͷ͕ଘࡏ͠ͳ͍ͨΊɺ෭࡞༻͕ੜ͡ΔϦεΫΛܰݮ
    

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13. σʔλ
    13
    • ֶशηοτɺόϦσʔγϣϯηοτ
    
    
    • σʔλ਺ɿ1356 (׆ੑ͋Γɿ700, ׆ੑͳ͠ɿ656)
    
    
    • 80%ɿֶशηοτɺ20%ɿόϦσʔγϣϯηοτ
    
    
    • PubChem΍ChEMBL͔Βऔಘ
    
    
    • ׆ੑ஋ͱᮢ஋͔Β׆ੑ͋Γɾͳ͠ͷೋ஋ʹ෼ྨ
    

    • ςετηοτ
    
    
    • ׆ੑ͋ΓɿલྟচRdRp્֐ࡎ 20ݸ
    
    
    • ׆ੑͳ͠ɿΩφʔθ્֐ࡎ 20ݸ
    

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14. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    ༷ʑͳ༧ଌϞσϧ
    14
    • ༷ʑͳ༧ଌϞσϧΛ࡞੒
    

    • ಛʹਫ਼౓ͷྑ͔ͬͨϞσϧ̏ͭΛબ୒
    

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15. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    ̏ͭͷ༧ଌϞσϧͷൺֱ
    15
    ̏ͭͷϞσϧͷΞϯαϯϒϧϞσϧΛ࡞੒͠ɺΑΓߴ͍ਫ਼౓ʹ
    

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16. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    ީิϦετ
    16
    • طଘͷ߅΢ΠϧεༀͰɺSARS-CoV-2ʹ΋ޮՌ͕͋Δ
    Մೳੑͷ͋ΔީิΛϦετ
    

    • ϨϜσγϏϧ΍όϩΩαϏϧɾϚϧϘΩγϧΛಉఆ
    

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17. $BTF4UVEZ
    

    ৴པ౓είΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά
    

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18. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    $BTF4UVEZ৴པ౓είΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά
    18
    • λʔήοτ
    
    
    • Ξϯυϩήϯड༰ମ
    

    • ֶशσʔλ
    
    
    • ChEMBL͔Β4,810Խ߹෺
    

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19. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    όʔνϟϧεΫϦʔχϯάͷ݁Ռ
    19
    • ߪೖՄೳͳ35ສԽ߹෺ʹର͠εΫϦʔχϯά
    
    
    • ZINC΍eMoleculesͳͲ
    

    • ߜΓࠐΜͩ53ݸͷ͏ͪ34ݸ͕ಛڐऔಘࡁΈͷ΋ͷͩͬͨ
    

    → ༗๬ͳԽ߹෺Λ͏·͘ߜΓࠐΊͨΛࣔ͢
    

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20. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    ৴པ౓είΞ
    20
    ৴པ౓είΞ͋Γ
    ৴པ౓είΞͳ͠
    ༧ଌ஋͚ͩͰͳ͘ɺ৴པ౓είΞ΋ߟྀ͢Δ͜ͱͰΑΓ·ͱ΋ͳԽ߹෺ΛߜΓࠐΊΔΑ͏ʹ
    

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21. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    ϝϯόʔ
    21
    🌏 ੈքத͔Β༏लͳϝϯόʔΛ࠾༻
    
    
    • AIݚڀऀɺAIΤϯδχΞ
    
    
    • έϛετɺόΠΦϩδετ
    
    
    • ത࢜߸औಘऀଟ਺
    
    
    • ӳޠެ༻ޠ
    🇯🇵 🇭🇺 🇫🇷
    🇦🇺
    🇲🇾
    🇰🇬 🇺🇸
    🇳🇬 🇨🇭 🇧🇦 🇨🇴
    🏢 ૑ۀऀ
    ݁৓৳࠸ɺPh.D
    

    ڞಉ૑ۀऀɾCEO
    େٱอୡ໼
    
    
    ڞಉ૑ۀऀɾCOO
    ౦ژʹू·ͬͯ࢓ࣄ
    Λ͍ͯ͠·͢
    📍
    

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22. $PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE
    &MJY%JTDPWFSZ5. "*%SVH%JTDPWFSZ1MBUGPSN
    
    22
    Elix͕ഓ͖ٕͬͯͨज़Λ݁ूͨ͠AI૑ༀϓϥοτϑΥʔϜ
    ᶃڞಉݚڀɹᶄϥΠηϯεఏڙ
    w ׆ੑ͋Γ
    w ׆ੑͳ͠
    w O.
    w ʜ
    

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23. Thank you!
    Contact us: info@elix-inc.com
    

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