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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

Elix
November 10, 2022

 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

Elix

November 10, 2022
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  1. Copyright © Elix, Inc. All rights reserved. 4.*-&4ݴޠϞσϧ4NJMFT'PSNFSͷ ։ൃͱͦͷԠ༻ྫ 

    גࣜձࣾ&MJYϦαʔνΤϯδχΞ 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੒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੒
  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=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
  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   
  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 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  ࣌ؒ࣠
  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෼ྨϞσϧผ్༻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 FUBM+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'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
  18. Elix, Inc. https://elix-inc.com/ Copyright © Elix, Inc. All rights reserved.