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

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

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

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

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

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

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$BTF4UVEZ 
 $07*%࣏ྍༀީิͷ୳ࡧ

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$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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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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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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$PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE ༷ʑͳ༧ଌϞσϧ 14 • ༷ʑͳ༧ଌϞσϧΛ࡞੒ 
 • ಛʹਫ਼౓ͷྑ͔ͬͨϞσϧ̏ͭΛબ୒

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

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

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$BTF4UVEZ 
 ৴པ౓είΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά

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$PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE $BTF4UVEZ৴པ౓είΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά 18 • λʔήοτ • Ξϯυϩήϯड༰ମ 
 • ֶशσʔλ • ChEMBL͔Β4,810Խ߹෺

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$PQZSJHIU˜&MJY *OD"MMSJHIUTSFTFSWFE όʔνϟϧεΫϦʔχϯάͷ݁Ռ 19 • ߪೖՄೳͳ35ສԽ߹෺ʹର͠εΫϦʔχϯά • ZINC΍eMoleculesͳͲ 
 • ߜΓࠐΜͩ53ݸͷ͏ͪ34ݸ͕ಛڐऔಘࡁΈͷ΋ͷͩͬͨ 
 → ༗๬ͳԽ߹෺Λ͏·͘ߜΓࠐΊͨΛࣔ͢

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

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

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