Elix, 第50回構造活性相関シンポジウムランチョンセミナー, SMILES言語モデルSmilesFormerの開発とその応用例

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1. Copyright © Elix, Inc. All rights reserved.
   4.*-&4ݴޠϞσϧ4NJMFT'PSNFSͷ
   ։ൃͱͦͷԠ༻ྫ
   
   גࣜձࣾ&MJYϦαʔνΤϯδχΞ
   Ҫ্ وԝ
   

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2. ෼ࢠߏ଄ͷઃܭͱਂ૚ߏ଄ੜ੒ث
   2
   

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3. Copyright © Elix, Inc. All rights reserved. 3
   ҩༀ඼Λ͸͡Ίͱ͢ΔػೳੑԽ߹෺ͷߏ଄ઃܭʹ͸ࢼߦࡨޡ͕ඞཁͰɺ࣌ؒͱίετ͕͔͔Δ
   ➔ ߏ଄ઃܭͷखॱΛޮ཰ԽͰ͖Δͱศར
   ػೳੑԽ߹෺ͷ։ൃϓϩηε
   ੒ޭ
   ߏ଄ઃܭ
   ߹੒
   ࢼݧ
   ࣦഊʜʜ
   

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4. Copyright © Elix, Inc. All rights reserved. 4
   ߏ଄ੜ੒ث͋Δछͷߏ଄ੜ੒نଇΛ༻͍ͯίϯϐϡʔλ্Ͱ෼ࢠߏ଄Λൃੜͤ͞ΔϓϩάϥϜ
   ߏ଄ੜ੒ثΛ༻͍Δ͜ͱͰଟ਺ͷ෼ࢠߏ଄Λੜ੒Ͱ͖Δ
   ଟ਺ͷ෼ࢠߏ଄ΛؚΉੜ੒ߏ଄܈͔Βɺॴ๬ͷੑ࣭Λ࣋ͭͱظ଴͞ΕΔ༗๬ͳԽ߹෺܈Λநग़͢Δ
   ➔ ༗๬Խ߹෺܈ʹରͯ͠ࢼݧ͢Δ͜ͱͰɺߏ଄ઃܭͷखॱΛޮ཰ԽͰ͖Δͱظ଴͞ΕΔ
   ߏ଄ੜ੒ث
   ߏ଄ੜ੒ث ੜ੒ߏ଄܈
   ༗๬ߏ଄܈
   நग़
   ੜ੒
   

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5. Copyright © Elix, Inc. All rights reserved. 5
   ਂ૚ߏ଄ੜ੒ث
   ༩͑ΒΕͨσʔληοτ͔Βࣗಈநग़͞Εͨ ֬཰Ͱදݱ͞ΕΔ
   
   ߏ଄ੜ੒نଇΛ༻͍ͨਂ૚ੜ੒Ϟσϧ
   ෼ࢠߏ଄ͷݱΕ΍͢͞ σʔλੜ੒෼෍
   Λදݱ͢Δ
   ྫ
   һ؀ͱһ؀Ͱ͸ɺһ؀ͷํ͕ݱΕ΍͍͢
   $ݪࢠͱ4ݪࢠͰ͸ɺ$ݪࢠͷํ͕෼ࢠ಺ʹଟؚ͘·Ε͍ͯΔ
   ෼ࢠߏ଄ͷಛ௃ʹ͸Ұఆͷ܏޲͕͋Δ
   ➔ ݱΕ΍͍͢෼ࢠߏ଄ʹରͯ͠ɺߴ͍֬཰஋ׂ͕Γ౰ͯΒΕ͍ͯΔ
   ➔ ܇࿅ࡁΈϞσϧ͔ΒͷαϯϓϦϯάͰɺ܇࿅αϯϓϧΒ͍͠
   ෼ࢠߏ଄Λੜ੒Ͱ͖Δ
   ߏ଄ੜ੒نଇ
   ੜ੒
   ੜ੒ߏ଄܈
   ਂ૚ߏ଄ੜ੒ث
   ෼ࢠߏ଄
   σʔληοτ
   نଇͷநग़
   

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6. Copyright © Elix, Inc. All rights reserved.
   ఆྔతʹ͸ɺ࣍ͷΑ͏ͳࢦඪ͕Α͘ར༻͞Ε͍ͯΔ
   • ෼ࢠߏ଄ͷ༗ޮੑ 7BMJEJUZ
   
   ੜ੒͞Εͨαϯϓϧͷ͏ͪɺਖ਼͘͠෼ࢠߏ଄ΛදݱͰ͖͍ͯΔ΋ͷͷׂ߹
   • ෼ࢠߏ଄ͷ৽نੑ /PWFMUZ
   
   ੜ੒ߏ଄܈ͷ͏ͪɺ܇࿅σʔληοτʹؚ·Ε͍ͯͳ͍΋ͷͷׂ߹
   • ෼ࢠߏ଄ͷଟ༷ੑ %JWFSTJUZ
   
   ೚ҙͷੜ੒ߏ଄ϖΞʹର͢Δ5BOJNPUPڑ཭ ෼ࢠߏ଄ͷඇྨࣅ౓
   ͷฏۉ
   ͨͩ͠ɺ͜͏ͨ͠ࢦඪ͕ྑ͔ͬͨͱͯ͠΋ɺ࣮ࡍʹྑ͍෼ࢠߏ଄͕ಘΒΕΔ͔Ͳ͏͔͸ෆ໌
   ࣮ࡍͷ૑ༀͰͷ࢖༻Λ૝ఆͨ͠໰୊ઃఆͰɺਂ૚ߏ଄ੜ੒ثΛఆੑతʹධՁ͍ͨ͠
   ➔ 4NJMFT'PSNFSͱ͍͏ਂ૚ߏ଄ੜ੒ثΛɺ૑ༀͷϦʔυδΣωϨʔγϣϯͷஈ֊ʹద༻ͯ͠ධՁ
   ਂ૚ߏ଄ੜ੒ثͷੑೳධՁͱͦͷ՝୊
   6
   

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7. 4NJMFT'PSNFS
   7
   

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8. Copyright © Elix, Inc. All rights reserved. 8
   จࣈྻʹΑΔ෼ࢠߏ଄ͷදݱ
   4.*-&4จࣈྻ෼ࢠߏ଄Λදݱ͢ΔͨΊͷจࣈྻ
   • Ұఆͷจ๏ʹैͬͯදه͞ΕΔ ҎԼ͸จ๏ͷྫ
   
   ◦ ೋॏ݁߹͸ l=zͰɺࡾॏ݁߹͸ l#zͰදه ಛʹॻ͔ͳ͍৔߹͸୯݁߹ͱղऍ
   
   ◦ ओ࠯͔Βͷࢬ෼͔Ε͸ؙΧοί l()zͰදه
   ◦ ؀͸ద౰ͳลΛ੾அͯ͠ߟ͑ɺ੾அՕॴΛରԠ͢Δ਺ࣈͰදه
   ◦ ๕߳؀Λߏ੒͢Δݪࢠ͸খจࣈͰදه
   • ϞσϧͰੜ੒͠΍͍͢෼ࢠߏ଄දݱ
   ◦ 4.*-&4จࣈྻΛઌ಄͔ΒτʔΫϯ จࣈྻͷ࠷খߏ੒୯Ґ
   ͣͭੜ੒
   ▪ τʔΫϯ͸ࣗવݴޠʹ͓͚Δ୯ޠʹ૬౰
   ▪ ݩૉ͝ͱʹҰͭͷτʔΫϯΛͳ͢ͱߟ͑Δ͜ͱ͕ଟ͍
   ◦ ੜ੒͞ΕΔจࣈྻ͕4.*-&4จ๏ʹԊΘͳ͍ ແޮͰ͋Δ
   ͜ͱ΋͋ΓಘΔ
   CC(=O)Nc1ccccc1
   4.*-&4จࣈྻ
   

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9. Copyright © Elix, Inc. All rights reserved. 9
   4NJMFT'PSNFS
   ೖྗ
   ग़ྗ
   જࡏม਺
   Τϯίʔμ
   σίʔμ
   5SBOTGPSNFS<>ͱݺ͹ΕΔχϡʔϥϧωοτϫʔΫΛ༻͍ͨਂ૚ߏ଄ੜ੒ث
   • छྨͷχϡʔϥϧωοτϫʔΫΛ༻͍ͯೖྗΛʮ຋༁ʯ͢Δ͜ͱͰ
   ෼ࢠߏ଄Λੜ੒͢Δ
   ◦ Τϯίʔμ4.*-&4จࣈྻΛ਺஋ϕΫτϧ જࡏม਺
   ʹม׵
   ◦ σίʔμજࡏม਺Λ΋ͱʹͯ͠4.*-&4จࣈྻΛੜ੒
   • ೖྗ͞Εͨγʔυߏ଄ ෼ࢠߏ଄ɾϑϥάϝϯτߏ଄
   ͔Βજࡏม਺Λܭࢉ
   ➔ ܭࢉ͞Εͨજࡏม਺Λى఺ͱͯ͠ɺજࡏม਺Λগͣͭͣ͠Β͠ͳ͕Β
   ॴ๬ͷ෺ੑɾ׆ੑ஋Λຬͨ͢Α͏ͳ෼ࢠߏ଄Λग़ྗͰ͖Δม਺Λ୳ࡧ
   *
   <>"7BTXBOJ FUBM/FVS*14
   
   

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10. Copyright © Elix, Inc. All rights reserved.
    • ܇࿅αϯϓϧͷ4.*-&4จࣈྻΛม׵ͨ͠จࣈྻ͔Βɺ
    ΋ͱͷ4.*-&4จࣈྻΛ෮ݩͰ͖ΔΑ͏ʹ܇࿅
    • 4.*-&4จࣈྻͷม׵ํ๏ ϥϯμϜʹબ୒͞ΕΔ
    
    ◦ ෳ਺ϑϥάϝϯτ΁ͷ෼ׂ
    3&$"1ΞϧΰϦζϜͳͲΛར༻
    
    ◦ 4.*-&4จࣈྻͷผදه΁ͷม׵
    ◦ μϛʔจࣈྻ l*z ΁ͷஔ׵
    • े෼ͳ਺ͷ܇࿅αϯϓϧΛ༻͍Δͱɺೖྗ͞Εͨ
    γʔυߏ଄Λద੾ʹิ׬Ͱ͖ΔΑ͏ʹͳΔ
    ◦ ܇࿅ʹ͸෺ੑɾ׆ੑ஋͕ඞཁͳ͍
    ➔ େྔʹ͋Δ
    ϥϕϧͳ͠αϯϓϧΛར༻Մೳ
    4NJMFT'PSNFSͷ܇࿅
    10
    CC1=CC=C(C=C1)C1=CC
    (=NN1C1=CC=C(C=C1)
    S(N)(=O)=O)C(F)(F)F
    ܇࿅αϯϓϧͷ4.*-&4จࣈྻ
    
    c1(C)ccc(-c2cc(C(F)
    (F)F)nn2-c2ccc(S(N)
    (=O)=O)cc2)cc1
    ผͷ4.*-&4จࣈྻදه
    
    [*]c1ccc(S(N)(=O)=O)cc1
    [*]c1cc(C(F)(F)F)nn1[*]
    [*]c1ccc(C)cc1
    ϑϥάϝϯτ෼ׂ
    
    *
    μϛʔจࣈྻ
    
    4NJMFT'PSNFSͰ
    ෮ݩ
    ϥϯμϜʹ
    ม׵
    

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11. έʔεελσΟ
    11
    

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12. Copyright © Elix, Inc. All rights reserved.
    ໨త c࣮ࡍͷ૑ༀͰͷ࢖༻Λ૝ఆͨ͠໰୊ઃఆͰɺਂ૚ߏ଄ੜ੒ثΛఆੑతʹධՁ
    ໰୊ઃఆ cώοτԽ߹෺͔Βطଘༀͷυωϖδϧ΍ɺͦͷ෦෼ߏ଄ΛؚΉΞηνϧίϦϯΤεςϥʔθ
    "$I&
    ્֐ࡎͷߏ଄Λੜ੒
    υωϖδϧ͕ൃݟ͞Εͨͷ͕೥ $I&.#-ʹه࿥͞Ε͍ͯΔ೥
    
    ➔ ೥Ҏલʹ஌ΒΕ͍ͯͨ"$I&્֐ࡎΛத৺ʹͯ͠ϞσϧΛ܇࿅
    ໰୊ઃఆ
    12
    υωϖδϧͷൃݟ
    
    ࣌ؒ࣠
    

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13. Copyright © Elix, Inc. All rights reserved.
    ࣄલֶश༻σʔληοτ dສԽ߹෺
    
    • $I&.#-͔Βऔಘ ׆ੑσʔλ͸ར༻͠ͳ͍
    
    • 4NJMFT'PSNFSͷࣄલֶशͰ൚༻తͳϞσϧΛ࡞Δ
    • "$I&્֐ࡎ ສԽ߹෺
    ͱυωϖδϧࠎ֨Λ
    ΋ͭߏ଄ Խ߹෺
    ͸আڈ
    "$I&્֐ࡎσʔληοτ
    • $I&.#-͔Β*$
    ஋ͷ͍ͭͨ Խ߹෺Λऔಘ
    ◦ ͏ͪɺ೥Ҏલʹط஌ͷԽ߹෺Λத৺ʹ
    ܇࿅σʔληοτ "#$ Խ߹෺
    
    Λ࡞੒
    ➔ 4NJMFT'PSNFSͷϑΝΠϯνϡʔχϯά΍
    ׆ੑ༧ଌϞσϧͷߏஙʹར༻
    ◦ υωϖδϧʹؔ࿈͢Δߏ଄͔ΒͳΔ
    σʔληοτ%͸ݕূσʔληοτͱ͢Δ
    σʔληοτͷ४උ
    13
    " #
    $
    FUD
    FUD FUD
    %
    FUD
    ೥Ҏલʹൃݟ͞Εͨ
    "$I&્֐ࡎ
    
    "ͷࠎ֨Λ࣋ͭߏ଄
    
    ೥Ҏ߱ʹൃݟ͞Εͨ΋ͷ΋ؚΉ
    
    ώοτԽ߹෺ͱ
    ͦͷ༠ಋମ
    
    ϐϖϥδϯ ϐϖϦδϯ
    Πϯμϯࠎ֨Λ࣋ͭ΋ͷ
    
    

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14. Copyright © Elix, Inc. All rights reserved.
    ਂ૚ߏ଄ੜ੒ث c&MJY %JTDPWFSZäʹ࣮૷͞Ε͍ͯΔ4NJMFT'PSNFSΛར༻
    • $I&.#-ͷԽ߹෺ dສԽ߹෺
    Ͱࣄલ܇࿅ͨ͋͠ͱɺ"$I&σʔληοτ "#$ Խ߹෺
    
    ͰϑΝΠϯνϡʔχϯά
    • ੜ੒࣌͸ෳ਺ͷධՁ஋Λ༻͍ͨଟ໨త࠷దԽΛ࣮ࢪ
    ◦ ߹੒ՄೳੑείΞ 4"TDPSF
    
    ◦ υϥοάϥΠΫωεࢦඪ 2&%
    
    ◦ ๬·͍͠෺ཧԽֶతੑ࣭
    ◦ ߏ଄ͷ৽نੑ ܇࿅σʔληοτ͔Βͷڑ཭
    
    ◦ "$I&્֐׆ੑ༧ଌ஋
    ༧ଌϞσϧ c&MJY %JTDPWFSZäʹ࣮૷͞Ε͍ͯΔάϥϑ৞ΈࠐΈωοτϫʔΫ ($/
    Λར༻
    • "$I&્֐׆ੑͷճؼϞσϧ"$I&σʔληοτ "#$ Խ߹෺
    Ͱ܇࿅
    ➔ 4NJMFT'PSNFSͷ࠷దԽࢦඪɾੜ੒ߏ଄ͷϑΟϧλϦϯάʹར༻
    • ݂ӷ೴ؔ໳ ###
    ಁաੑͷ෼ྨϞσϧผ్༻ҙͨ͠σʔληοτ Խ߹෺
    Ͱ܇࿅
    ➔ ੜ੒ߏ଄ͷϑΟϧλϦϯάʹར༻
    Ϟσϧͷ४උ
    14
    

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15. Copyright © Elix, Inc. All rights reserved.
    ੜ੒༻ͷγʔυߏ଄ͷछྨ
    γʔυߏ଄ͳ͠ γʔυߏ଄ʹμϛʔจࣈྻ * Λೖྗ
    
    ୯Ұͷγʔυߏ଄ υωϖδϧൃݟͷݩʹͳͬͨώοτԽ߹෺<>
    
    ෳ਺ͷγʔυߏ଄ ͷߏ଄ʹྨࣅͨ͠Խ߹෺
    
    ߏ଄ੜ੒ͱϑΟϧλϦϯάɾϥϯΩϯά
    γʔυߏ଄Λ΋ͱʹສݸͷߏ଄Λੜ੒ º ճ
    ➔ ֤ηοτʹରͯ͠ɺϑΟϧλϦϯά ߏ଄ͷϥϯΩϯά
    • ϑΟϧλϦϯά
    -JQJOTLJͷ30 ෦෼ߏ଄ʹΑΔϑΟϧλϦϯά ߏ଄ͷ৽نੑ ###ಁա֬཰
    • ϥϯΩϯά
    "$I&׆ੑ༧ଌ஋ͱυϥοάϥΠΫωε 2&%
    Λ΋ͱʹϥϯΫ෇͚
    ߏ଄ੜ੒ํ๏
    15
    <>)4VHJNPUP FUBM+QO+1IBSNBDPM r
    
    
    
    

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16. Copyright © Elix, Inc. All rights reserved.
    ࣮ݧ݁Ռ
    16
    υωϖδϧࠎ֨ υωϖδϧࠎ֨ͷྨࣅߏ଄
    γʔυߏ଄ͳ͠
    γʔυߏ଄ ݸ
    γʔυߏ଄ ෳ਺ݸ
    
    
    Λ࣋ͭ΋ͷ
    *$
    O.
    3BOL
    *$
    O.
    3BOL
    *$
    O.
    3BOL
    *$
    O.
    3BOL
    υωϖδϧ
    ݸͷγʔυߏ଄Λ༻͍ͯੜ੒͞Εͨ"$I&્֐ࡎ ෳ਺ݸͷγʔυߏ଄Λ༻͍ͯੜ੒͞Εͨ"$I&્֐ࡎ
    *$
    O.
    3BOL
    *$
    O.
    3BOL
    *$
    O.
    3BOL
    *$
    O.
    3BOL
    υωϖδϧ
    ➔ ώοτԽ߹෺Λγʔυߏ଄ʹར༻͢Δ͜ͱͰɺυωϖδϧΛؚΉ"$I&્֐ࡎͷ࠶ൃݟʹ੒ޭ
    

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17. Copyright © Elix, Inc. All rights reserved. 17
    • 4NJMFT'PSNFS5SBOTGPSNFSΛ༻͍ͨਂ૚ߏ଄ੜ੒ث
    ◦ ೖྗ͞Εͨ෼ࢠߏ଄ɾϑϥάϝϯτߏ଄͔Βજࡏม਺Λܭࢉ
    ➔ ܭࢉ͞Εͨજࡏม਺Λى఺ͱͯ͠ɺજࡏม਺Λগͣͭͣ͠Β͠ͳ͕Β
    ॴ๬ͷ෺ੑɾ׆ੑ஋Λຬͨ͢Α͏ͳ෼ࢠߏ଄Λग़ྗͰ͖Δม਺Λ୳ࡧ
    • 4NJMFT'PSNFSΛར༻ͯ͠υωϖδϧͷݩͱͳͬͨώοτԽ߹෺͔Βυωϖδϧؔ࿈Խ߹෺Λੜ੒
    ◦ ࣮ࡍͷ૑ༀͰͷ࢖༻Λ૝ఆͨ͠໰୊ઃఆͰɺ4NJMFT'PSNFSΛఆੑతʹධՁ
    ◦ ώοτԽ߹෺Λγʔυߏ଄ʹར༻͢Δ͜ͱͰɺυωϖδϧΛؚΉ"$I&્֐ࡎͷ࠶ൃݟʹ੒ޭ
    ·ͱΊ
    

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18. Elix, Inc.
    https://elix-inc.com/
    Copyright © Elix, Inc. All rights reserved.
    

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