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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

Elix
October 28, 2021

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

Elix

October 28, 2021
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  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: [email protected]

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