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Elix, CBI 2021, 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
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Elix
October 28, 2021
Science
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Elix, CBI 2021, 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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Transcript
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE $#*ֶձϑΥʔΧετηογϣϯ ͡Ίͯͷ"*ༀͱ&MJYʹ͓͚Δࣄྫհ גࣜձࣾ&MJYɹ $&0݁৳࠸ 2021/10/28 1
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE &MJYʹ͓͚Δ"*ༀ 2
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE Խֶۭؒͷେ͞ 3 ଘࡏ͠͏Δdrug-likeͳԽ߹ͷύλʔϯ ~1060 ଠཅܥʹଘࡏ͢Δݪࢠ ~1057
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE Խֶۭؒ 4 Chemical space of drug-like molecules (ʙ1060)
CAS database (ʙ108)
3FTUSJDUFE&MJY *OD ࢠઃܭ 5 Image Source: Sanchez-Lengeling et al. (2018)
Drug-likeͳࢠʙ1060ݸ ࣮ݧ/γϛϡϨʔγϣϯ ༧ଌϞσϧ ੜϞσϧ
$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
3FTUSJDUFE&MJY *OD Α͘༻͍ΒΕΔදݱํ๏ 7 Fingerprint SMILES Graph Image Source: Meter
& Coote (2019), Schwalbe-Koda & Gómez-Bombarelli (2019)
ಛʹΑ͘༻͍ΒΕΔදݱํ๏ 8 • Fingerprint • ༷ʑͳछྨ͕ଘࡏ͢Δ͕ECFPͳͲ͕ಛʹ༗໊ • ֤Ϗοτ͕ಛఆͷߏʹରԠ • Collision͕ى͖ͯ͠·͏Մೳੑ͕͋Δ
• InvertibleͰͳ͍ • SMILES • Խ߹Λจࣈྻͱͯ͠දݱ • ҰͭͷԽ߹ʹରͯ͠Ұҙʹܾ·Βͳ͍ • Θ͔ͣʹҟͳΔԽ߹SMILESͱͯ͠େ͖͘มΘͬͯ͠·͏߹ ʢԽ߹ͷsimilarityΛදݱ͢ΔΑ͏ʹσβΠϯ͞Ε͍ͯͳ͍ʣ • Graph • Խ߹ΛϊʔυΛΤοδͱͯ͠දݱ • ࣗવͳදݱํ๏ʹࢥ͑Δ Image Source: Jin et al. (2018)
༷ʑͳ༧ଌϞσϧ 9 Wu et al. (2017) άϥϑϕʔεͷϞσϧͷํ͕ྑ͍݁Ռ͕Ͱ͋Δ͜ͱ͕ଟ͍͕ɺ༏ҐͳϞσϧλεΫʹΑͬͯมΘΔ
$BTF4UVEZ $07*%࣏ྍༀީิͷ୳ࡧ
$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
λʔήοτͱσʔλ 12 • σʔληοτΛͲ͏͢Δ͔͕ • ৽͍͠ΠϧεͳͷͰ׆ੑʹؔ͢Δσʔλવͳ͍ • RNA dependent RNA
polymerase (RdRp) • ΄ͱΜͲͷRNAΠϧεͰଘࡏ͍ͯ͠Δ • ׆ੑ෦Ґͷߏ͕ҟͳΔΠϧεͰࣅ͍ͯΔ • HCVɺϙϦΦΠϧεɺσϯάΠϧεɺΠϯϑϧΤϯβΠϧεͷRdRp ʹର͢Δ્׆ੑσʔλΛར༻Ͱ͖Δ • ਓମʹରԠ͢Δͷ͕ଘࡏ͠ͳ͍ͨΊɺ෭࡞༻͕ੜ͡ΔϦεΫΛܰݮ
σʔλ 13 • ֶशηοτɺόϦσʔγϣϯηοτ • σʔλɿ1356 (׆ੑ͋Γɿ700, ׆ੑͳ͠ɿ656) • 80%ɿֶशηοτɺ20%ɿόϦσʔγϣϯηοτ
• PubChemChEMBL͔Βऔಘ • ׆ੑͱᮢ͔Β׆ੑ͋Γɾͳ͠ͷೋʹྨ • ςετηοτ • ׆ੑ͋ΓɿલྟচRdRp્ࡎ 20ݸ • ׆ੑͳ͠ɿΩφʔθ્ࡎ 20ݸ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ༷ʑͳ༧ଌϞσϧ 14 • ༷ʑͳ༧ଌϞσϧΛ࡞ • ಛʹਫ਼ͷྑ͔ͬͨϞσϧ̏ͭΛબ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ̏ͭͷ༧ଌϞσϧͷൺֱ 15 ̏ͭͷϞσϧͷΞϯαϯϒϧϞσϧΛ࡞͠ɺΑΓߴ͍ਫ਼ʹ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ީิϦετ 16 • طଘͷ߅ΠϧεༀͰɺSARS-CoV-2ʹޮՌ͕͋Δ Մೳੑͷ͋ΔީิΛϦετ • ϨϜσγϏϧόϩΩαϏϧɾϚϧϘΩγϧΛಉఆ
$BTF4UVEZ ৴པείΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE $BTF4UVEZ৴པείΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά 18 • λʔήοτ • Ξϯυϩήϯड༰ମ •
ֶशσʔλ • ChEMBL͔Β4,810Խ߹
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE όʔνϟϧεΫϦʔχϯάͷ݁Ռ 19 • ߪೖՄೳͳ35ສԽ߹ʹର͠εΫϦʔχϯά • ZINCeMoleculesͳͲ •
ߜΓࠐΜͩ53ݸͷ͏ͪ34ݸ͕ಛڐऔಘࡁΈͷͷͩͬͨ → ༗ͳԽ߹Λ͏·͘ߜΓࠐΊͨΛࣔ͢
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ৴པείΞ 20 ৴པείΞ͋Γ ৴པείΞͳ͠ ༧ଌ͚ͩͰͳ͘ɺ৴པείΞߟྀ͢Δ͜ͱͰΑΓ·ͱͳԽ߹ΛߜΓࠐΊΔΑ͏ʹ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ϝϯόʔ 21 🌏 ੈքத͔Β༏लͳϝϯόʔΛ࠾༻ • AIݚڀऀɺAIΤϯδχΞ • έϛετɺόΠΦϩδετ
• ത࢜߸औಘऀଟ • ӳޠެ༻ޠ 🇯🇵 🇭🇺 🇫🇷 🇦🇺 🇲🇾 🇰🇬 🇺🇸 🇳🇬 🇨🇭 🇧🇦 🇨🇴 🏢 ۀऀ ݁৳࠸ɺPh.D ڞಉۀऀɾCEO େٱอୡ ڞಉۀऀɾCOO ౦ژʹू·ͬͯࣄ Λ͍ͯ͠·͢ 📍
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE &MJY%JTDPWFSZ5. "*%SVH%JTDPWFSZ1MBUGPSN 22 Elix͕ഓ͖ٕͬͯͨज़Λ݁ूͨ͠AIༀϓϥοτϑΥʔϜ ᶃڞಉݚڀɹᶄϥΠηϯεఏڙ w ׆ੑ͋Γ w
׆ੑͳ͠ w O. w ʜ
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