Elix, CBI 2021, 招待講演, ElixにおけるAI創薬と最新動向

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   ݁৓৳࠸ 2021/10/26 1
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    1SFEJDUʢ༧ଌʣ 10 Properties Model • ׆ੑɺ෺ੑɺADMETͳͲΛ༧ଌ͢ΔϞδϡʔϧ • ैདྷϞσϧ͔Β࠷৽ͷάϥϑܥͷϞσϧ·Ͱ • ࣗಈͰϋΠύʔύϥϝʔλௐ੔Λͯ͠ϕετͳϞσϧΛબ୒ Case Studyɿ 
 Ξϯυϩήϯड༰ମʹର͢ΔόʔνϟϧεΫϦʔχϯά • ༧ଌ஋͚ͩͰͳ͘ɺCon fi denceείΞΛߟྀ͢Δ͜ͱͰ ΑΓ·ͱ΋ͳԽ߹෺Λબ୒ • ߜΓࠐΜͩ53ݸͷ͏ͪ34ݸ͕ಛڐऔಘࡁΈͷ΋ͷͩͬͨ 
 ʢ༧ଌϞσϧͷੑೳΛࣔ͢͜ͱ͕໨తͷ࣮ݧʣ Con fi denceείΞ͋Γ Con fi denceείΞͳ͠ 10/27 ޱ಄ൃද O4-3 Romeo Cozac 
 “Graph Convolutional Networks for Ligand-based Virtual Screening against the Androgen Receptor”
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    $SFBUFʢ෼ࢠੜ੒ʣ 11 Model • ੜ੒ϞσϧʹΑΓߏ଄ൃੜΛߦ͏Ϟδϡʔϧ • Elix Predictͱ૊Έ߹Θͤͯॴ๬ͷ׆ੑɾ෺ੑΛ࣋ͭ෼ࢠΛੜ੒ • άϥϑϕʔεɺSMILESϕʔεɺϑϥάϝϯτϕʔεͳͲಠࣗϞσϧΛ ؚΉ༷ʑͳϞσϧΛαϙʔτ • ࢦఆͨ͠෦෼ߏ଄Λར༻͢Δ͜ͱ΋Մೳ eGEGLɿElixͷಠࣗϞσϧʢWüthrich et al. 2021ʣ • χϡʔϥϧωοτϫʔΫͱҨ఻తΞϧΰϦζϜΛ ߹ΘͤͨϞσϧ͕SOTAͱ͍͏എܠ • Ҩ఻తΞϧΰϦζϜ෦෼ʹυϝΠϯ஌ࣝΛೖΕΔ ͜ͱΛۃྗഉআͨ͠ΑΓҰൠԽͨ͠Ϟσϧ • ϕϯνϚʔΫͰಉ౳Ҏ্ Wüthrich et al. (2021) 10/27 ޱ಄ൃද O4-3 Pierre Wüthrich 
 “Using Attribution-based Explainability to Guide Deep Molecular Optimization”
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 “RetroSynthWAVE: An Open- Source Software Platform for E ffi cient Chemical Synthesis Research”
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    SFTFSWFE σʔλ͕গͳ͍໰୊΁ͷରԠ 13 ࿈߹ֶशʢkMoL, Elix Milaʣ • ࿈߹ֶशɿσʔλΛ֎෦ʹग़͢͜ͱͳ͘ɺෳ਺اۀͷσʔλΛ׆ ༻ֶͯ͠श͢Δ͜ͱΛՄೳʹ͢Δٕज़ • kMoL: ࿈߹ֶशͱ༧ଌϞσϧͰߏ੒͞ΕΔϥΠϒϥϦ • ژ౎େֶͱڞಉ։ൃ • ࿈߹ֶशϞδϡʔϧElix MilaΛϕʔεʹ։ൃ • Φʔϓϯιʔεͱͯ͠ϦϦʔεࡁΈ (https://github.com/elix-tech/kmol) ࣗݾڭࢣ͋ΓֶशʢSelf-Supervised Learningʣ • ࣮ݧ஋͕ଘࡏ͠ͳ͍Խ߹෺σʔλ΋׆༻ • ༧ଌਫ਼౓Λ޲্ͤ͞ΔΞϓϩʔν • σʔλ͕গͳ͍৔໘Ͱಛʹ༗༻ 10/27 ޱ಄ൃද O4-6 Laurent Dillard 
 “Improving Molecular Property Prediction using Self-supervised Learning”
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    SFTFSWFE ϝϯόʔ 15 🌏 ੈքத͔Β༏लͳϝϯόʔΛ࠾༻ • AIݚڀऀɺAIΤϯδχΞ • έϛετɺόΠΦϩδετ • ത࢜߸औಘऀଟ਺ • ӳޠެ༻ޠ 🇯🇵 🇭🇺 🇫🇷 🇦🇺 🇲🇾 🇰🇬 🇺🇸 🇳🇬 🇨🇭 🇧🇦 🇨🇴 🏢 ૑ۀऀ ݁৓৳࠸ɺPh.D 
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