Elix, CBI 2022, ランチョンセミナー, 分子構造生成モデルのクイックレビュー

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1. Copyright © Elix, Inc. All rights reserved. ෼ࢠߏ଄ੜ੒Ϟσϧͷ ΫΠοΫϨϏϡʔ  גࣜձࣾ&MJY ϦαʔνΤϯδχΞ Ҫ্ وԝ
2. Copyright © Elix, Inc. All rights reserved. 2 ҩༀ඼Λ͸͡Ίͱ͢ΔػೳੑԽ߹෺ͷߏ଄ઃܭʹ͸ࢼߦࡨޡ͕ඞཁͰɺ࣌ؒͱίετ͕͔͔Δ ➔ ߏ଄ઃܭͷखॱΛޮ཰ԽͰ͖Δͱศར ػೳੑԽ߹෺ͷ։ൃϓϩηε ੒ޭ ߏ଄ઃܭ ߹੒ ࢼݧ ࣦഊʜʜ
3. Copyright © Elix, Inc. All rights reserved. 3 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੒
4. Copyright © Elix, Inc. All rights reserved. 4 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 Ҏ߱Ͱ͸ɺਂ૚ߏ଄ੜ੒ثͷछྨ΍Ԡ༻ʹ͍ͭͯ ؆୯ʹϨϏϡʔ͢Δ ਂ૚ߏ଄ੜ੒ث ߏ଄ੜ੒نଇ ੜ੒ ੜ੒ߏ଄܈ ਂ૚ߏ଄ੜ੒ث ෼ࢠߏ଄ σʔληοτ نଇͷநग़
5. Copyright © Elix, Inc. All rights reserved. 5 ෼ࢠߏ଄ͷओͳදݱํ๏ CC(=O)Nc1cccc1 ਂ૚ߏ଄ੜ੒ثͷೖग़ྗʹར༻͞ΕΔ෼ࢠߏ଄ͷදݱํ๏͸ɺओʹछྨ͋Δ • จࣈྻʹΑΔදݱ • ෼ࢠάϥϑʹΑΔදݱ • ࣍ݩ࠲ඪʹΑΔදݱ ҎԼɺͦΕͧΕͷಛ௃ʹ͍ͭͯ֓આ͢Δ
6. Copyright © Elix, Inc. All rights reserved. 6 • จࣈྻ
   τʔΫϯͱݺ͹ΕΔ࠷খͷߏ੒୯Ґ͕ฒΜͩ΋ͷ ◦ τʔΫϯ͸ࣗવݴޠʹ͓͚Δ୯ޠʹ૬౰ ◦ 4.*-&4จࣈྻͰ͸ݩૉ͝ͱʹҰͭͷτʔΫϯΛͳ͢ͱߟ͑Δ͜ͱ͕ଟ͍ • ෼ࢠߏ଄Λग़ྗ͢Δͷʹѻ͍΍͍͢ ◦ طʹಘΒΕͨจࣈྻʹଓ͘τʔΫϯΛ֬཰తʹग़ྗ ݴޠϞσϧ • ଟ͘ͷϞσϧͰར༻͞Ε͍ͯΔͷ͸4.*-&4จࣈྻ ◦ Ұఆͷจ๏ʹैͬͯτʔΫϯ͕ฒΜͰ͍Δ • 4.*-&4ͷจ๏ʹैΘͳ͍จࣈྻ͸ɺ෼ࢠߏ଄Λදݱ͠ͳ͍ແޮͳจࣈྻ ➔ 4.*-&4จࣈྻͷ୅ΘΓʹ4&-'*&4<>Λ༻͍ͨΓɺจ๏ΛߟྀͰ͖ΔϞσϧ FH
   (SBNNBS
   7"&<>
   4%7"&<>
   Λར༻͢ΔͳͲͷ޻෉͕ͳ͞Ε͍ͯΔ จࣈྻʹΑΔදݱ CC(=O)Nc1cccc1 <>
   .
   ,SFOO
   FU
   BM
   .BDI
   -FBSO
   4DJ
   5FDIOPM 
   
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   +
   ,VTOFS
   FU
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   *$.- 1.-3
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   *$-3  
7. Copyright © Elix, Inc. All rights reserved. 7 • ෼ࢠάϥϑ
   ݪࢠɾ݁߹Λ௖఺ɾลʹରԠͤͯ͞Ͱ͖Δ ࿈݁ͳ
   άϥϑ ◦ ࣮ମ͸ɺྡ઀ߦྻͱݪࢠɾ݁߹ͷछྨΛද͢ଟ࣍ݩ഑ྻͷ૊ ◦ ؀΍ࢬ෼͔Εͱ͍ͬͨߏ଄ͷ৘ใΛ໌ࣔతʹදݱͰ͖Δ • ෼ࢠάϥϑͷग़ྗํ๏ ◦ Ұׅੜ੒
   ྡ઀ߦྻͳͲͷ਺஋σʔλΛੜ੒ ◦ ஞ࣍ੜ੒
   طʹಘΒΕͨ෦෼άϥϑʹݪࢠɾ݁߹Λ֬཰తʹ௥Ճ͠ͳ͕Βੜ੒ • ෼ࢠάϥϑͷ֤௖఺͸Ձ਺੍໿Λຬͨ͢ඞཁ͕͋Δ ◦ Ұׅੜ੒
   Ձ਺੍໿Λຬͨ͞ͳ͍ແޮͳάϥϑ͕ੜ੒͠΍͍͢ ◦ ஞ࣍ੜ੒
   ௥Ճ͢Δݪࢠɾ݁߹ʹ੍໿Λ͔͚Δ͜ͱͰ༗ޮͳάϥϑΛ ੜ੒͠΍͍͢ ෼ࢠάϥϑʹΑΔදݱ CC(=O)Nc1cccc1
8. Copyright © Elix, Inc. All rights reserved. 8 • ෼ࢠΛߏ੒͢Δ֤ݪࢠͷछྨͱҐஔ ࣍ݩ࠲ඪ
   Λه࿥ͨ͠఺܈σʔλ ◦ ෼ࢠߏ଄ͷίϯϑΥϝʔγϣϯͳͲɺཱମతͳ৘ใΛදݱ͠΍͍͢ • ࣍ݩ࠲ඪͷग़ྗํ๏ ◦ Ұׅੜ੒
   ఺܈ΛҰ౓ʹੜ੒ ◦ ஞ࣍ੜ੒
   طʹಘΒΕͨ఺܈σʔλʹ৽ͨͳݪࢠΛ֬཰తʹ௥Ճ͠ͳ͕Βੜ੒ • ఺Ͳ͏͠ͷڑ཭Λར༻ͯ͠ɺ఺܈σʔλ͔Β෼ࢠάϥϑΛߏ੒Ͱ͖Δ ◦ ఺܈σʔλ͔Βߏ੒ͨ͠෼ࢠάϥϑ͸Ձ਺੍໿Λຬͨ͢ඞཁ͕͋Δ ࣍ݩ࠲ඪʹΑΔදݱ CC(=O)Nc1cccc1
9. Copyright © Elix, Inc. All rights reserved. 9 ਂ૚ߏ଄ੜ੒ثͰར༻͞Ε͍ͯΔయܕతͳϞσϧͷछྨ͸ҎԼͷͱ͓Γ • ࣗݾճؼܕϞσϧ • ม෼ΦʔτΤϯίʔμ 7"& • ఢରతੜ੒ωοτϫʔΫ ("/ • ϑϩʔϕʔεϞσϧ • ֦ࢄϞσϧ • ΤωϧΪʔϕʔεϞσϧ ҎԼɺ۩ମతͳਂ૚ߏ଄ੜ੒ثΛڍ͛ͳ͕Β֓ཁΛ঺հ͢Δ ϞσϧͷछྨʹΑΔਂ૚ߏ଄ੜ੒ثͷ෼ྨ
10. Copyright © Elix, Inc. All rights reserved. 10 • ݱࡏͷঢ়ଶΛೖྗ͢Δͱɺঢ়ଶΛमਖ਼͢Δૢ࡞ͷ֬཰Λࢉग़Ͱ͖ΔϞσϧ ➔ αϯϓϦϯάͨ͠ૢ࡞Ͱݱࡏͷঢ়ଶΛ܁Γฦ͠मਖ਼͢Δ͜ͱͰੜ੒ • ྫ ◦ จࣈྻ
    $IFN54<>
    3&*/7&/5<> ▪ 4.*-&4ݴޠϞσϧ
    ڧԽֶशͰॴ๬ͷ෺ੑɾ׆ੑΛ࣋ͭ ෼ࢠΛੜ੒ ◦ ෼ࢠάϥϑ
    %(.(<> ▪ ݪࢠछͷαϯϓϦϯάͱ݁߹छɾҐஔͷαϯϓϦϯάΛ܁Γฦ͢ ◦ ࣍ݩ࠲ඪ
    (4DI/FU<> ▪ ݪࢠछͷαϯϓϦϯάͱ഑ஔ͢ΔҐஔͷαϯϓϦϯάΛ܁Γฦ͢ ࣗݾճؼܕϞσϧ Cl c 1 c c c c ೖྗ ੜ੒్த ࣗݾճؼܕ Ϟσϧ c: 40 % C: 7 % n: 10 % ộ [EOS]: 0.2% ग़ྗ ֤ૢ࡞ͷબ୒֬཰ Cl c 1 c c c c c मਖ਼͞Εͨೖྗ αϯϓϦϯά <>
    9
    :BOH
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11. Copyright © Elix, Inc. All rights reserved. 11 • ௿࣍ݩͷ਺஋ϕΫτϧ જࡏม਺
    ͔ΒαϯϓϧΛੜ੒͢ΔϞσϧ ◦ Τϯίʔμ
    αϯϓϧ ➔ જࡏม਺ ◦ σίʔμ
    જࡏม਺ ➔ αϯϓϧ • αϯϓϧ͔ΒٻΊͨજࡏม਺͔Βɺݩͷαϯϓϧ͕࠶ߏ੒͠΍͘͢ͳΔΑ͏܇࿅ ➔ જࡏม਺ʹ܇࿅σʔληοτͷಛ௃͕൓ө͞ΕΔ • ྫ ◦ จࣈྻ
    $IFNJDBM
    7"&<> ▪ 4.*-&4จࣈྻΛೖग़ྗʹ༻͍ͨγϯϓϧͳ7"& ◦ ෼ࢠάϥϑ
    +VODUJPO5SFF
    7"&<> ▪ ෦෼ߏ଄ͷͭͳ͕ΓΛදݱ͢ΔδϟϯΫγϣϯ໦ͱ෼ࢠάϥϑͦΕͧΕ ʹର͢Δ7"&Ͱߏ଄ੜ੒ ม෼ΦʔτΤϯίʔμ 7"& ೖྗ ࠶ߏ੒͞Εͨ ೖྗ જࡏม਺ Τϯίʔμ σίʔμ <>
    3
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    *$.- 1.-3
     
12. Copyright © Elix, Inc. All rights reserved. 12 • ௿࣍ݩͷ਺஋ϕΫτϧ જࡏม਺
    ͔ΒαϯϓϧΛੜ੒͢ΔϞσϧ ◦ δΣωϨʔλ
    જࡏม਺ ➔ αϯϓϧ ◦ σΟεΫϦϛωʔλ
    ੜ੒αϯϓϧ͔܇࿅αϯϓϧ͔Λ൑ఆ • ೋͭͷωοτϫʔΫΛڝ͍߹ΘͤΔΑ͏ʹ܇࿅ ➔ δΣωϨʔλ͕܇࿅αϯϓϧΒ͍͠ߏ଄Λੜ੒Ͱ͖ΔΑ͏ʹ • ஞ࣍తʹੜ੒͢Δ৔߹͸ڧԽֶशͱซ༻͢Δ͜ͱ͕ଟ͍ • ྫ ◦ จࣈྻ
    03("/*$<> ▪ ݴޠϞσϧʹΑΔδΣωϨʔλΛڧԽֶशͰ܇࿅ ◦ ෼ࢠάϥϑ
    ($1/<> ▪ ෼ࢠάϥϑੜ੒ͷࣗݾճؼܕϞσϧΛڧԽֶशͰ܇࿅ ఢରతੜ੒ωοτϫʔΫ ("/ જࡏม਺ δΣωϨʔλ ੜ੒ αϯϓϧ ܇࿅ αϯϓϧ ܇࿅ σʔληοτ σΟεΫϦϛωʔλ 0.87 ೖྗ͕ ܇࿅αϯϓϧ Ͱ͋Δ֬཰ <>
    #
    4BODIF[-FOHFMJOH
    FU
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    $IFN3YJW QSFQSJOU DIFNSYJWW
      <>
    +
    :PV
    FU
    BM
    /FVS*14 
     
13. Copyright © Elix, Inc. All rights reserved. 13 • જࡏม਺ʹෳ਺ͷՄٯͳม਺ม׵Λద༻ͯ͠αϯϓϧΛੜ੒͢ΔϞσϧ ◦ જࡏม਺ͷ෼෍͸ɺαϯϓϧ͠΍͘͢͢ΔͨΊ୯७ͳ΋ͷʹઃఆ ◦ ܇࿅αϯϓϧ͕Ͳͷఔ౓Ϟσϧ͔ΒಘΒΕ΍͍͔͢ ໬౓
    Λਖ਼֬ʹܭࢉͰ͖Δ ◦ ม਺ม׵ͷύϥϝʔλʹχϡʔϥϧωοτϫʔΫΛར༻ ◦ ͲͷΑ͏ͳม਺ม׵Λར༻͢Δ͔ʹΑͬͯόϦΤʔγϣϯ͕͋Δ • ܇࿅αϯϓϧʹର͢Δ໬౓Λ࠷େԽ͢ΔΑ͏ʹ܇࿅ • ྫ ◦ ෼ࢠάϥϑ
    (SBQI/71<> ▪ ݪࢠɾ݁߹ͷछྨΛද͢ଟ࣍ݩ഑ྻΛੜ੒͢ΔछྨͷϑϩʔϕʔεϞσϧ Λ૊Έ߹Θͤͯɺ෼ࢠάϥϑΛҰׅੜ੒ ϑϩʔϕʔεϞσϧ ੜ੒ αϯϓϧ જࡏม਺ ộ ộ Մٯͳ ม਺ม׵ <>
    ,
    .BEIBXB
    FU
    BM
    BS9JW QSFQSJOU
    BS9JW
     
14. Copyright © Elix, Inc. All rights reserved. 14 • (BVTTܕϊΠζ͔ΒϊΠζΛஞ࣍తʹআڈ͢Δ͜ͱͰαϯϓϧΛੜ੒͢ΔϞσϧ ◦ αϯϓϧʹͩΜͩΜϊΠζ͕ͷΔ ֦ࢄ͢Δ
    ͜ͱͰ݁Ռతʹ(BVTTܕϊΠζ ͕ಘΒΕͨͱߟ͑Δ ◦ ֦ࢄͷ֤ஈ֊Ͱαϯϓϧʹ͔͔͍ͬͯΔϊΠζͷྔΛਪఆ͢Δͷʹ ωοτϫʔΫΛར༻ • ϊΠζΛఴՃͨ͠܇࿅αϯϓϧ͔ΒɺఴՃ͞ΕͨϊΠζͷྔΛ͏·͘ਪఆ Ͱ͖ΔΑ͏ʹωοτϫʔΫΛ܇࿅ • ྫ
    ◦ ࣍ݩ࠲ඪ
    & 
    &%.<> ▪ &  ରশੑ ฒਐɾճసɾ൓సʹؔ͢Δରশੑ
    Λ֦࣋ͬͨࢄϞσϧʹ ΑΓ఺܈Λੜ੒͢Δ͜ͱͰɺ࣍ݩߏ଄ΛҰׅੜ੒ ֦ࢄϞσϧ <>
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    FU
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    *$.- 1.-3
      ੜ੒ αϯϓϧ (BVTTܕ ϊΠζ ộ ộ ϊΠζͷ আڈ 𝜺! 𝜺!"# 𝜺#
15. Copyright © Elix, Inc. All rights reserved. 15 • σʔλੜ੒෼෍ͷ୅ΘΓʹαϯϓϧʹର͢ΔΤωϧΪʔΛωοτϫʔΫ ͰϞσϧԽ͢Δ͜ͱͰɺσʔλੜ੒෼෍Λؒ઀తʹϞσϧԽ͢Δ ◦ ΤωϧΪʔͷ௿͍αϯϓϧ͕ੜ੒͞Ε΍͍͢ ◦ ΤωϧΪʔͷઃܭʹΑͬͯ͸ɺ෺ੑɾ׆ੑͷ୯໨తɾଟ໨త࠷దԽ ΋Մೳ • ੜ੒αϯϓϧʹରͯ͠͸ΤωϧΪʔΛߴ͘͠ɺ܇࿅αϯϓϧʹରͯ͠͸ ΤωϧΪʔΛ௿͘͢ΔΑ͏ʹ܇࿅ ➔ ܇࿅αϯϓϧΒ͍͠ߏ଄͕αϯϓϦϯά͞Ε΍͘͢ͳΔ • ྫ
    ◦ ෼ࢠάϥϑ
    (SBQI&#.<> ▪ ݪࢠɾ݁߹ͷछྨΛද͢ଟ࣍ݩ഑ྻΛੜ੒͢ΔΤωϧΪʔ ϕʔεϞσϧͰ෼ࢠάϥϑΛҰׅੜ੒ ΤωϧΪʔϕʔεϞσϧ <>
    .
    -JV
    FU
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    BS9JW QSFQSJOU BS9JW
      𝐸 ੜ੒ αϯϓϧ ܇࿅ αϯϓϧ ΤωϧΪʔ ϕʔε Ϟσϧ ΤωϧΪʔ Ҿ্͖͛ ΤωϧΪʔ Ҿ͖Լ͛
16. Copyright © Elix, Inc. All rights reserved. 16 σʔληοτɾ܇࿅ํ๏ɾϞσϧͷ޻෉Ͱɺੜ੒͞ΕΔ෼ࢠߏ଄͕ద౰ͳ৚݅Λຬͨ͢Α͏ʹ੍ޚͰ͖Δ ੜ੒ߏ଄ͷ੍ޚ <>
    4
    ;IFOH
    FU
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    +
    $IFNJOGPSN
    
    r
      • ॴ๬ͷࠎ֨Λ ͋Δఔ౓
    ༗͢Δߏ଄ͷੜ੒ ◦ సҠֶशͷར༻ ▪ ॴ๬ͷࠎ֨ΛؚΉσʔληοτͰ ϑΝΠϯνϡʔχϯά͢Δ͜ͱͰ౰֘ͷ ࠎ֨ΛؚΉߏ଄͕૿Ճ<> ◦ ߏ଄ม׵Ϟσϧͷར༻ ▪ ߏ଄Λೖྗ͢Δͱɺม׵͞Εͨߏ଄͕ ग़ྗ͞ΕΔϞσϧ ▪ ڐ༰͞ΕΔೖग़ྗͷύλʔϯΛద੾ʹ ઃఆͯ͠܇࿅͢Ε͹ɺೖྗߏ଄ͷࠎ֨Λ ͋Δఔ౓ݻఆͯ͠ߏ଄ੜ੒Ͱ͖Δ • ॴ๬ͷ෺ੑɾ׆ੑΛ࣋ͭͱ༧૝͞ΕΔߏ଄ͷੜ੒ ◦ ༧ଌϞσϧͷಉ࣌܇࿅ ▪ 7"&ͳͲͰ
    જࡏม਺͔Β෺ੑɾ׆ੑΛ ༧ଌ͢ΔϞσϧΛར༻ͨ͠જࡏม਺ͷ ࠷దԽ ◦ ڧԽֶशͷར༻ ▪ ࣗݾճؼܕϞσϧͳͲͰ
    ࠷దԽ͍ͨ͠ ෺ੑɾ׆ੑΛใुͱͯ͠ར༻
17. Copyright © Elix, Inc. All rights reserved. 17 • ਂ૚ߏ଄ੜ੒ث
    ෼ࢠߏ଄ͷσʔλੜ੒෼෍ΛχϡʔϥϧωοτϫʔΫͰϞσϧԽͨ͠΋ͷ • ೖग़ྗͷ෼ࢠߏ଄ͷදݱ
    จࣈྻ
    ෼ࢠάϥϑ
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