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&MJY
   ϦαʔνΤϯδχΞ Ҫ্ وԝ
2. ෼ࢠߏ଄ͷઃܭͱਂ૚ߏ଄ੜ੒ث 2
3. Copyright © Elix, Inc. All rights reserved. 3 ҩༀ඼Λ͸͡Ίͱ͢ΔػೳੑԽ߹෺ͷߏ଄ઃܭʹ͸ࢼߦࡨޡ͕ඞཁͰɺ࣌ؒͱίετ͕͔͔Δ ➔ ߏ଄ઃܭͷखॱΛޮ཰ԽͰ͖Δͱศར ػೳੑԽ߹෺ͷ։ൃϓϩηε ੒ޭ ߏ଄ઃܭ ߹੒ ࢼݧ ࣦഊʜʜ
4. Copyright © Elix, Inc. All rights reserved. 4 ߏ଄ੜ੒ث
   ͋Δछͷߏ଄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੒
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
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
7. 4NJMFT'PSNFS 7
8. Copyright © Elix, Inc. All rights reserved. 8 จࣈྻʹΑΔ෼ࢠߏ଄ͷදݱ 4.*-&4จࣈྻ
   ෼ࢠߏ଄Λදݱ͢ΔͨΊͷจࣈྻ • Ұఆͷจ๏ʹैͬͯදه͞ΕΔ ҎԼ͸จ๏ͷྫ ◦ ೋॏ݁߹͸ l=z
   Ͱɺࡾॏ݁߹͸ l#z
   Ͱදه ಛʹॻ͔ͳ͍৔߹͸୯݁߹ͱղऍ ◦ ओ࠯͔Βͷࢬ෼͔Ε͸ؙΧοί l()z
   Ͱදه ◦ ؀͸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
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 ◦ Τϯίʔμ
   4.*-&4จࣈྻΛ਺஋ϕΫτϧ જࡏม਺
   ʹม׵ ◦ σίʔμ
   જࡏม਺Λ΋ͱʹͯ͠4.*-&4จࣈྻΛੜ੒ • ೖྗ͞Εͨγʔυߏ଄ ෼ࢠߏ଄ɾϑϥάϝϯτߏ଄
   ͔Βજࡏม਺Λܭࢉ ➔ ܭࢉ͞Εͨજࡏม਺Λى఺ͱͯ͠ɺજࡏม਺Λগͣͭͣ͠Β͠ͳ͕Β ॴ๬ͷ෺ੑɾ׆ੑ஋Λຬͨ͢Α͏ͳ෼ࢠߏ଄Λग़ྗͰ͖Δม਺Λ୳ࡧ * <>
   "
   7BTXBOJ
   FU
   BM
   /FVS*14
   
    
10. Copyright © Elix, Inc. All rights reserved. • ܇࿅αϯϓϧͷ4.*-&4จࣈྻΛม׵ͨ͠จࣈྻ͔Βɺ ΋ͱͷ4.*-&4จࣈྻΛ෮ݩͰ͖ΔΑ͏ʹ܇࿅ • 4.*-&4จࣈྻͷม׵ํ๏ ϥϯμϜʹબ୒͞ΕΔ  ◦ ෳ਺ϑϥάϝϯτ΁ͷ෼ׂ 3&$"1ΞϧΰϦζϜͳͲΛར༻ ◦ 4.*-&4จࣈྻͷผදه΁ͷม׵ ◦ μϛʔจࣈྻ l*z ΁ͷஔ׵ • े෼ͳ਺ͷ܇࿅αϯϓϧΛ༻͍Δͱɺೖྗ͞Εͨ γʔυߏ଄Λద੾ʹิ׬Ͱ͖ΔΑ͏ʹͳΔ ◦ ܇࿅ʹ͸෺ੑɾ׆ੑ஋͕ඞཁͳ͍ ➔ େྔʹ͋Δ
    ϥϕϧͳ͠αϯϓϧΛར༻Մೳ 4NJMFT'PSNFSͷ܇࿅ 10 CC1=CC=C(C=C1)C1=CC (=NN1C1=CC=C(C=C1) S(N)(=O)=O)C(F)(F)F ܇࿅αϯϓϧͷ4.*-&4จࣈྻ c1(C)ccc(-c2cc(C(F) (F)F)nn2-c2ccc(S(N) (=O)=O)cc2)cc1 ผͷ4.*-&4จࣈྻදه [*]c1ccc(S(N)(=O)=O)cc1 [*]c1cc(C(F)(F)F)nn1[*] [*]c1ccc(C)cc1 ϑϥάϝϯτ෼ׂ * μϛʔจࣈྻ 4NJMFT'PSNFSͰ ෮ݩ ϥϯμϜʹ ม׵
11. έʔεελσΟ 11
12. Copyright © Elix, Inc. All rights reserved. ໨త c
    ࣮ࡍͷ૑ༀͰͷ࢖༻Λ૝ఆͨ͠໰୊ઃఆͰɺਂ૚ߏ଄ੜ੒ثΛఆੑతʹධՁ ໰୊ઃఆ c
    ώοτԽ߹෺͔Βطଘༀͷυωϖδϧ΍ɺͦͷ෦෼ߏ଄ΛؚΉΞηνϧίϦϯΤεςϥʔθ "$I&
    ્֐ࡎͷߏ଄Λੜ੒ υωϖδϧ͕ൃݟ͞Εͨͷ͕೥ $I&.#-ʹه࿥͞Ε͍ͯΔ೥ ➔ ೥Ҏલʹ஌ΒΕ͍ͯͨ"$I&્֐ࡎΛத৺ʹͯ͠ϞσϧΛ܇࿅ ໰୊ઃఆ 12 υωϖδϧͷൃݟ  ࣌ؒ࣠
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 
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෼ྨϞσϧ
    ผ్༻ҙͨ͠σʔληοτ  Խ߹෺
    Ͱ܇࿅ ➔ ੜ੒ߏ଄ͷϑΟϧλϦϯάʹར༻ Ϟσϧͷ४උ 14
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
    FU
    BM
    +QO
    +
    1IBSNBDPM 
    r
     
    
    
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"$I&્֐ࡎͷ࠶ൃݟʹ੒ޭ
17. Copyright © Elix, Inc. All rights reserved. 17 • 4NJMFT'PSNFS
    5SBOTGPSNFSΛ༻͍ͨਂ૚ߏ଄ੜ੒ث ◦ ೖྗ͞Εͨ෼ࢠߏ଄ɾϑϥάϝϯτߏ଄͔Βજࡏม਺Λܭࢉ ➔ ܭࢉ͞Εͨજࡏม਺Λى఺ͱͯ͠ɺજࡏม਺Λগͣͭͣ͠Β͠ͳ͕Β ॴ๬ͷ෺ੑɾ׆ੑ஋Λຬͨ͢Α͏ͳ෼ࢠߏ଄Λग़ྗͰ͖Δม਺Λ୳ࡧ • 4NJMFT'PSNFSΛར༻ͯ͠υωϖδϧͷݩͱͳͬͨώοτԽ߹෺͔Βυωϖδϧؔ࿈Խ߹෺Λੜ੒ ◦ ࣮ࡍͷ૑ༀͰͷ࢖༻Λ૝ఆͨ͠໰୊ઃఆͰɺ4NJMFT'PSNFSΛఆੑతʹධՁ ◦ ώοτԽ߹෺Λγʔυߏ଄ʹར༻͢Δ͜ͱͰɺυωϖδϧΛؚΉ"$I&્֐ࡎͷ࠶ൃݟʹ੒ޭ ·ͱΊ
18. Elix, Inc. https://elix-inc.com/ Copyright © Elix, Inc. All rights reserved.