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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
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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
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Transcript
Copyright © Elix, Inc. All rights reserved. 4.*-&4ݴޠϞσϧ4NJMFT'PSNFSͷ ։ൃͱͦͷԠ༻ྫ
גࣜձࣾ&MJYϦαʔνΤϯδχΞ Ҫ্ وԝ
ࢠߏͷઃܭͱਂߏੜث 2
Copyright © Elix, Inc. All rights reserved. 3 ҩༀΛ͡Ίͱ͢ΔػೳੑԽ߹ͷߏઃܭʹࢼߦࡨޡ͕ඞཁͰɺ࣌ؒͱίετ͕͔͔Δ ➔
ߏઃܭͷखॱΛޮԽͰ͖Δͱศར ػೳੑԽ߹ͷ։ൃϓϩηε ޭ ߏઃܭ ߹ ࢼݧ ࣦഊʜʜ
Copyright © Elix, Inc. All rights reserved. 4 ߏੜث͋ΔछͷߏੜنଇΛ༻͍ͯίϯϐϡʔλ্ͰࢠߏΛൃੜͤ͞ΔϓϩάϥϜ ߏੜثΛ༻͍Δ͜ͱͰଟͷࢠߏΛੜͰ͖Δ
ଟͷࢠߏΛؚΉੜߏ܈͔Βɺॴͷੑ࣭Λ࣋ͭͱظ͞ΕΔ༗ͳԽ߹܈Λநग़͢Δ ➔ ༗Խ߹܈ʹରͯ͠ࢼݧ͢Δ͜ͱͰɺߏઃܭͷखॱΛޮԽͰ͖Δͱظ͞ΕΔ ߏੜث ߏੜث ੜߏ܈ ༗ߏ܈ நग़ ੜ
Copyright © Elix, Inc. All rights reserved. 5 ਂߏੜث ༩͑ΒΕͨσʔληοτ͔Βࣗಈநग़͞Εͨ
֬Ͱදݱ͞ΕΔ ߏੜنଇΛ༻͍ͨਂੜϞσϧ ࢠߏͷݱΕ͢͞ σʔλੜ Λදݱ͢Δ ྫ һͱһͰɺһͷํ͕ݱΕ͍͢ $ݪࢠͱ4ݪࢠͰɺ$ݪࢠͷํ͕ࢠʹଟؚ͘·Ε͍ͯΔ ࢠߏͷಛʹҰఆͷ͕͋Δ ➔ ݱΕ͍͢ࢠߏʹରͯ͠ɺߴׂ͍͕֬ΓͯΒΕ͍ͯΔ ➔ ܇࿅ࡁΈϞσϧ͔ΒͷαϯϓϦϯάͰɺ܇࿅αϯϓϧΒ͍͠ ࢠߏΛੜͰ͖Δ ߏੜنଇ ੜ ੜߏ܈ ਂߏੜث ࢠߏ σʔληοτ نଇͷநग़
Copyright © Elix, Inc. All rights reserved. ఆྔతʹɺ࣍ͷΑ͏ͳࢦඪ͕Α͘ར༻͞Ε͍ͯΔ • ࢠߏͷ༗ޮੑ
7BMJEJUZ ੜ͞Εͨαϯϓϧͷ͏ͪɺਖ਼͘͠ࢠߏΛදݱͰ͖͍ͯΔͷͷׂ߹ • ࢠߏͷ৽نੑ /PWFMUZ ੜߏ܈ͷ͏ͪɺ܇࿅σʔληοτʹؚ·Ε͍ͯͳ͍ͷͷׂ߹ • ࢠߏͷଟ༷ੑ %JWFSTJUZ ҙͷੜߏϖΞʹର͢Δ5BOJNPUPڑ ࢠߏͷඇྨࣅ ͷฏۉ ͨͩ͠ɺ͜͏ͨ͠ࢦඪ͕ྑ͔ͬͨͱͯ͠ɺ࣮ࡍʹྑ͍ࢠߏ͕ಘΒΕΔ͔Ͳ͏͔ෆ໌ ࣮ࡍͷༀͰͷ༻Λఆͨ͠ઃఆͰɺਂߏੜثΛఆੑతʹධՁ͍ͨ͠ ➔ 4NJMFT'PSNFSͱ͍͏ਂߏੜثΛɺༀͷϦʔυδΣωϨʔγϣϯͷஈ֊ʹద༻ͯ͠ධՁ ਂߏੜثͷੑೳධՁͱͦͷ՝ 6
4NJMFT'PSNFS 7
Copyright © Elix, Inc. All rights reserved. 8 จࣈྻʹΑΔࢠߏͷදݱ 4.*-&4จࣈྻࢠߏΛදݱ͢ΔͨΊͷจࣈྻ
• Ұఆͷจ๏ʹैͬͯදه͞ΕΔ ҎԼจ๏ͷྫ ◦ ೋॏ݁߹ l=zͰɺࡾॏ݁߹ l#zͰදه ಛʹॻ͔ͳ͍߹୯݁߹ͱղऍ ◦ ओ͔Βͷࢬ͔ΕؙΧοί l()zͰදه ◦ దͳลΛஅͯ͠ߟ͑ɺஅՕॴΛରԠ͢ΔࣈͰදه ◦ ๕߳Λߏ͢ΔݪࢠখจࣈͰදه • ϞσϧͰੜ͍͢͠ࢠߏදݱ ◦ 4.*-&4จࣈྻΛઌ಄͔ΒτʔΫϯ จࣈྻͷ࠷খߏ୯Ґ ͣͭੜ ▪ τʔΫϯࣗવݴޠʹ͓͚Δ୯ޠʹ૬ ▪ ݩૉ͝ͱʹҰͭͷτʔΫϯΛͳ͢ͱߟ͑Δ͜ͱ͕ଟ͍ ◦ ੜ͞ΕΔจࣈྻ͕4.*-&4จ๏ʹԊΘͳ͍ ແޮͰ͋Δ ͜ͱ͋ΓಘΔ CC(=O)Nc1ccccc1 4.*-&4จࣈྻ
Copyright © Elix, Inc. All rights reserved. 9 4NJMFT'PSNFS ೖྗ
ग़ྗ જࡏม Τϯίʔμ σίʔμ 5SBOTGPSNFS<>ͱݺΕΔχϡʔϥϧωοτϫʔΫΛ༻͍ͨਂߏੜث • छྨͷχϡʔϥϧωοτϫʔΫΛ༻͍ͯೖྗΛʮ༁ʯ͢Δ͜ͱͰ ࢠߏΛੜ͢Δ ◦ Τϯίʔμ4.*-&4จࣈྻΛϕΫτϧ જࡏม ʹม ◦ σίʔμજࡏมΛͱʹͯ͠4.*-&4จࣈྻΛੜ • ೖྗ͞Εͨγʔυߏ ࢠߏɾϑϥάϝϯτߏ ͔ΒજࡏมΛܭࢉ ➔ ܭࢉ͞ΕͨજࡏมΛىͱͯ͠ɺજࡏมΛগͣͭͣ͠Β͠ͳ͕Β ॴͷੑɾ׆ੑΛຬͨ͢Α͏ͳࢠߏΛग़ྗͰ͖ΔมΛ୳ࡧ * <>"7BTXBOJ FUBM/FVS*14
Copyright © Elix, Inc. All rights reserved. • ܇࿅αϯϓϧͷ4.*-&4จࣈྻΛมͨ͠จࣈྻ͔Βɺ ͱͷ4.*-&4จࣈྻΛ෮ݩͰ͖ΔΑ͏ʹ܇࿅
• 4.*-&4จࣈྻͷมํ๏ ϥϯμϜʹબ͞ΕΔ ◦ ෳϑϥάϝϯτͷׂ 3&$"1ΞϧΰϦζϜͳͲΛར༻ ◦ 4.*-&4จࣈྻͷผදهͷม ◦ μϛʔจࣈྻ l*z ͷஔ • ेͳͷ܇࿅αϯϓϧΛ༻͍Δͱɺೖྗ͞Εͨ γʔυߏΛదʹิͰ͖ΔΑ͏ʹͳΔ ◦ ܇࿅ʹੑɾ׆ੑ͕ඞཁͳ͍ ➔ େྔʹ͋Δ ϥϕϧͳ͠αϯϓϧΛར༻Մೳ 4NJMFT'PSNFSͷ܇࿅ 10 CC1=CC=C(C=C1)C1=CC (=NN1C1=CC=C(C=C1) S(N)(=O)=O)C(F)(F)F ܇࿅αϯϓϧͷ4.*-&4จࣈྻ c1(C)ccc(-c2cc(C(F) (F)F)nn2-c2ccc(S(N) (=O)=O)cc2)cc1 ผͷ4.*-&4จࣈྻදه [*]c1ccc(S(N)(=O)=O)cc1 [*]c1cc(C(F)(F)F)nn1[*] [*]c1ccc(C)cc1 ϑϥάϝϯτׂ * μϛʔจࣈྻ 4NJMFT'PSNFSͰ ෮ݩ ϥϯμϜʹ ม
έʔεελσΟ 11
Copyright © Elix, Inc. All rights reserved. త c࣮ࡍͷༀͰͷ༻Λఆͨ͠ઃఆͰɺਂߏੜثΛఆੑతʹධՁ ઃఆ
cώοτԽ߹͔Βطଘༀͷυωϖδϧɺͦͷ෦ߏΛؚΉΞηνϧίϦϯΤεςϥʔθ "$I& ્ࡎͷߏΛੜ υωϖδϧ͕ൃݟ͞Εͨͷ͕ $I&.#-ʹه͞Ε͍ͯΔ ➔ ҎલʹΒΕ͍ͯͨ"$I&્ࡎΛத৺ʹͯ͠ϞσϧΛ܇࿅ ઃఆ 12 υωϖδϧͷൃݟ ࣌ؒ࣠
Copyright © Elix, Inc. All rights reserved. ࣄલֶश༻σʔληοτ dສԽ߹ •
$I&.#-͔Βऔಘ ׆ੑσʔλར༻͠ͳ͍ • 4NJMFT'PSNFSͷࣄલֶशͰ൚༻తͳϞσϧΛ࡞Δ • "$I&્ࡎ ສԽ߹ ͱυωϖδϧࠎ֨Λ ͭߏ Խ߹ আڈ "$I&્ࡎσʔληοτ • $I&.#-͔Β*$ ͷ͍ͭͨ Խ߹Λऔಘ ◦ ͏ͪɺҎલʹطͷԽ߹Λத৺ʹ ܇࿅σʔληοτ " # $ Խ߹ Λ࡞ ➔ 4NJMFT'PSNFSͷϑΝΠϯνϡʔχϯά ׆ੑ༧ଌϞσϧͷߏஙʹར༻ ◦ υωϖδϧʹؔ࿈͢Δߏ͔ΒͳΔ σʔληοτ%ݕূσʔληοτͱ͢Δ σʔληοτͷ४උ 13 " # $ FUD FUD FUD % FUD Ҏલʹൃݟ͞Εͨ "$I&્ࡎ "ͷࠎ֨Λ࣋ͭߏ Ҏ߱ʹൃݟ͞ΕͨͷؚΉ ώοτԽ߹ͱ ͦͷ༠ಋମ ϐϖϥδϯ ϐϖϦδϯ Πϯμϯࠎ֨Λ࣋ͭͷ
Copyright © Elix, Inc. All rights reserved. ਂߏੜث c&MJY %JTDPWFSZäʹ࣮͞Ε͍ͯΔ4NJMFT'PSNFSΛར༻
• $I&.#-ͷԽ߹ dສԽ߹ Ͱࣄલ܇࿅ͨ͋͠ͱɺ"$I&σʔληοτ " # $ Խ߹ ͰϑΝΠϯνϡʔχϯά • ੜ࣌ෳͷධՁΛ༻͍ͨଟత࠷దԽΛ࣮ࢪ ◦ ߹ՄೳੑείΞ 4"TDPSF ◦ υϥοάϥΠΫωεࢦඪ 2&% ◦ ·͍͠ཧԽֶతੑ࣭ ◦ ߏͷ৽نੑ ܇࿅σʔληοτ͔Βͷڑ ◦ "$I&્׆ੑ༧ଌ ༧ଌϞσϧ c&MJY %JTDPWFSZäʹ࣮͞Ε͍ͯΔάϥϑΈࠐΈωοτϫʔΫ ($/ Λར༻ • "$I&્׆ੑͷճؼϞσϧ"$I&σʔληοτ " # $ Խ߹ Ͱ܇࿅ ➔ 4NJMFT'PSNFSͷ࠷దԽࢦඪɾੜߏͷϑΟϧλϦϯάʹར༻ • ݂ӷؔ ### ಁաੑͷྨϞσϧผ్༻ҙͨ͠σʔληοτ Խ߹ Ͱ܇࿅ ➔ ੜߏͷϑΟϧλϦϯάʹར༻ Ϟσϧͷ४උ 14
Copyright © Elix, Inc. All rights reserved. ੜ༻ͷγʔυߏͷछྨ γʔυߏͳ͠
γʔυߏʹμϛʔจࣈྻ * Λೖྗ ୯Ұͷγʔυߏ υωϖδϧൃݟͷݩʹͳͬͨώοτԽ߹<> ෳͷγʔυߏ ͷߏʹྨࣅͨ͠Խ߹ ߏੜͱϑΟϧλϦϯάɾϥϯΩϯά γʔυߏΛͱʹສݸͷߏΛੜ º ճ ➔ ֤ηοτʹରͯ͠ɺϑΟϧλϦϯά ߏͷϥϯΩϯά • ϑΟϧλϦϯά -JQJOTLJͷ30 ෦ߏʹΑΔϑΟϧλϦϯά ߏͷ৽نੑ ###ಁա֬ • ϥϯΩϯά "$I&׆ੑ༧ଌͱυϥοάϥΠΫωε 2&% ΛͱʹϥϯΫ͚ ߏੜํ๏ 15 <>)4VHJNPUP FUBM+QO+1IBSNBDPM r
Copyright © Elix, Inc. All rights reserved. ࣮ݧ݁Ռ 16 υωϖδϧࠎ֨
υωϖδϧࠎ֨ͷྨࣅߏ γʔυߏͳ͠ γʔυߏ ݸ γʔυߏ ෳݸ Λ࣋ͭͷ *$ O. 3BOL *$ O. 3BOL *$ O. 3BOL *$ O. 3BOL υωϖδϧ ݸͷγʔυߏΛ༻͍ͯੜ͞Εͨ"$I&્ࡎ ෳݸͷγʔυߏΛ༻͍ͯੜ͞Εͨ"$I&્ࡎ *$ O. 3BOL *$ O. 3BOL *$ O. 3BOL *$ O. 3BOL υωϖδϧ ➔ ώοτԽ߹Λγʔυߏʹར༻͢Δ͜ͱͰɺυωϖδϧΛؚΉ"$I&્ࡎͷ࠶ൃݟʹޭ
Copyright © Elix, Inc. All rights reserved. 17 • 4NJMFT'PSNFS5SBOTGPSNFSΛ༻͍ͨਂߏੜث
◦ ೖྗ͞Εͨࢠߏɾϑϥάϝϯτߏ͔ΒજࡏมΛܭࢉ ➔ ܭࢉ͞ΕͨજࡏมΛىͱͯ͠ɺજࡏมΛগͣͭͣ͠Β͠ͳ͕Β ॴͷੑɾ׆ੑΛຬͨ͢Α͏ͳࢠߏΛग़ྗͰ͖ΔมΛ୳ࡧ • 4NJMFT'PSNFSΛར༻ͯ͠υωϖδϧͷݩͱͳͬͨώοτԽ߹͔Βυωϖδϧؔ࿈Խ߹Λੜ ◦ ࣮ࡍͷༀͰͷ༻Λఆͨ͠ઃఆͰɺ4NJMFT'PSNFSΛఆੑతʹධՁ ◦ ώοτԽ߹Λγʔυߏʹར༻͢Δ͜ͱͰɺυωϖδϧΛؚΉ"$I&્ࡎͷ࠶ൃݟʹޭ ·ͱΊ
Elix, Inc. https://elix-inc.com/ Copyright © Elix, Inc. All rights reserved.