Upgrade to Pro
— share decks privately, control downloads, hide ads and more …
Speaker Deck
Features
Speaker Deck
PRO
Sign in
Sign up for free
Search
Search
SynthFormer: A Customizable Framework for Virtu...
Search
Elix
October 31, 2024
Technology
190
0
Share
Embed
Copy iframe code
Copy JS code
Copy link
Start on current slide
SynthFormer: A Customizable Framework for Virtual Synthesis-Based Molecule Generation, Elix, CBI2024
Elix
October 31, 2024
More Decks by Elix
See All by Elix
Elix,第42回メディシナルケミストリーシンポジウム,ランチョンセミナー,標的タンパク分解誘導薬開発へのAI活⽤:新たなMolecular Glue Degrader創出に向けて
elix
0
100
Elix,CBI2025,スポンサードセッション,タンパク-タンパク複合体情報を活用した構造生成:TRIM21の新たなリガンド探索に向けて
elix
0
46
Elix, CBI2025,ランチョンセミナー,標的タンパク分解誘導薬開発へのAI活用:新たなMolecular Glue Degrader創出に向けて
elix
0
100
kMoL: An Open-source Machine and Federated Learning Library for Drug Discovery
elix
0
60
Optimization of Generator Reward Function Settings for Non-covalent KRAS Inhibitors, Elix, CBI2024
elix
0
340
Open Molecule Generator: A Multipurpose Molecule LLM, Elix, CBI2024
elix
0
210
Elix, CBI2024, ランチョンセミナー, 創薬における連合学習の応用
elix
0
170
Elix, 第1回 AIDD Wednesday, ⼩規模データセットを⽤いた 予測モデルの訓練について
elix
0
760
Molecular Generation of Non-covalent KRAS Inhibitor Candidates Using Machine Learning on Elix Discovery™, Elix, 8th Autumn School of Chemoinformatics, Nara
elix
0
400
Other Decks in Technology
See All in Technology
型は壁、Rustでもバグを直すな、表現できなくせよ
nwiizo
12
1.7k
4人目のSREはAgent
tanimuyk
0
400
次世代ランサムウェア対策の考察 / 20260704 Mitsutoshi Matsuo
shift_evolve
PRO
5
1.7k
Mastraエージェント、どのクラウドにデプロイする?
minorun365
PRO
2
170
Foxgloveについて 実際にExtensionを開発して公開するまでの話 / About Foxglove: The Story of Developing and Releasing an Extension
ry0_ka
0
180
SRE Lounge Hiroshimaへの招待
grimoh
0
380
ローカルLLMとLINE Botの組み合わせ その3 / LINE DC Generative AI Meetup #8
you
PRO
0
120
金融の未来を考える / Thinking About the Future of Finance
ks91
PRO
0
180
小さいから、全部わかる。— 常駐AI "xangi" のすすめ
sugupoko
0
270
知見・人・API・DB・予算 ─ ナイナイ尽くしだった人事データ整備 with dbt、5年間の学び
ken6377
1
170
デジタル・デザイン構想 by Sayaka Ishizuka
y150saya
0
200
デジタル・デザイン:次の50年を描く「進化する青写真」
y150saya
0
820
Featured
See All Featured
Collaborative Software Design: How to facilitate domain modelling decisions
baasie
1
260
Data-driven link building: lessons from a $708K investment (BrightonSEO talk)
szymonslowik
1
1.2k
For a Future-Friendly Web
brad_frost
183
10k
Thoughts on Productivity
jonyablonski
76
5.2k
How Software Deployment tools have changed in the past 20 years
geshan
0
34k
Building Flexible Design Systems
yeseniaperezcruz
330
40k
Getting science done with accelerated Python computing platforms
jacobtomlinson
2
250
SEO in 2025: How to Prepare for the Future of Search
ipullrank
3
3.6k
Test your architecture with Archunit
thirion
1
2.3k
Distributed Sagas: A Protocol for Coordinating Microservices
caitiem20
333
23k
Docker and Python
trallard
47
3.9k
Embracing the Ebb and Flow
colly
88
5.1k
Transcript
7]RXL*SVQIV%'YWXSQM^EFPI *VEQI[SVOJSV:MVXYEP 7]RXLIWMW&EWIH1SPIGYPI +IRIVEXMSR )PM\-RG 'LIQ&MS-RJSVQEXMGW7SGMIX] '&- %RRYEP1IIXMRK8SO]S.ETER`3GXSFIV .SWLYE3[S]IQM4L( 8EWYOY-WLMHE4L(
"OZVOBVUIPSJ[FESFQSPEVDUJPOPSSFEJTUSJCVUJPOPGUIJTNBUFSJBMJOUIFQVCMJDEPNBJOJTTUSJDUMZQSPIJCJUFE
Ɣ 7]RXLIXMGEGGIWWMFMPMX]IZEPYEXMSRSJKIRIVEXIHGSQTSYRHWMWGLEPPIRKMRK Ɣ 'PMIRXWLEZIFYMPHMRKFPSGOWTVIJIVIRGIWMRKIRIVEXIHGSQTSYRHW Ɣ :MVXYEP*SV[EVH7]RXLIWMWGSYPHFILIPTJYPXSKIRIVEXIGSQTSYRHW[LMPIWYKKIWXMRKW]RXLIXMGTEXLW Ƣ -RXVSHYGXMSR +IRIVEXMZI 1SHIP
&YMPHMRK&PSGOW Ɣ 1E]RSXFIVIEHMP]EZEMPEFPI Ɣ 1ER]WXITWQE]FIVIUYMVIHXS EGLMIZIHIWMVIHGSQTSYRHW 6IXVSW]RXLIWMW Ɣ )\TIRWMZI Ɣ 1E]VIUYMVI 4VSTVMIXEV]HEXE +IRIVEXMZI6IXVSW]RXLIWMW%TTVSEGL
Ɣ 7]RXLIXMGTEXLMWSFXEMRIH[MXLKIRIVEXIHGSQTSYRHW Ɣ &IXXIVGSRXVSPSJFYMPHMRKFPSGOW Ɣ 6IEGXMSRTVIJIVIRGIGERFIWXVIEQPMRIH ƣ 1IXLSH:MVXYEP7]RXLIWMW&EWIH1SPIGYPI+IRIVEXMSR
Ɣ 6IEGXMSR8IQTPEXI0MFVEV]%WIXSJVIEGXMSRXIQTPEXIWEZEMPEFPIXSXLIYWIV;II\TIVMQIRXIH[MXL XIQTPEXIWJVSQHIWMKRSJMRRSZEXMZIRI[W]RXLIXMGGLIQMGEPIRXMXMIWKIRIVEXIHF]STXMQM^EXMSR WXVEXIKMIW (-2+37 ERHSYVS[RMRLSYWIWIPIGXMSRW Ƥ 1IXLSH:MVXYEP7]RXLIWMW&EWIH1SPIGYPI+IRIVEXMSR >@$OH[DQGHU%XWWRQ'DQLHO0HUN-DQ$+LVV*LVEHUW6FKHLGHU$XWRPDWHGGHQRYRPROHFXODUGHVLJQE\K\EULGPDFKLQHLQWHOOLJHQFHDQGUXOHGULYHQFKHPLFDOV\QWKHVLV1DW0DFK ,QWHOO±
KWWSVGRLRUJV
Ɣ &YMPHMRKFPSGOWPMFVEV]ERHWXEVXMRKGSQTSYRHW7IXSJVIEKIRXWEZEMPEFPIXSXLIYWIV;I I\TIVMQIRXIH[MXLEWYFWIXSJXLI)REQMRI&YMPHMRK&PSGOWGEXEPSKYI+PSFEP7XSGOGSRXEMRMRK/ GSQTSYRHWERHXLI2EQMOMFYMPHMRKFPSGOWGSRXEMRMRK/GSQTSYRHW ƥ 1IXLSH:MVXYEP7]RXLIWMW&EWIH1SPIGYPI+IRIVEXMSR >@KWWSVHQDPLQHQHWEXLOGLQJEORFNV >@KWWSVZZZQDPLNLVFRMSFRPSRXQGGDWDEDVHSKS
Ɣ 6IEGXMSR8IQTPEXI7IPIGXSV%QIXLSHXSWIPIGXEVIEGXMSRJVSQXLIVIEGXMSRXIQTPEXIPMFVEV] ż 6ERHSQ7IPIGXSVSV7YFWXVYGXYVI%[EVI7IPIGXSV Ɣ 6IEGXERXWIPIGXSV%QIXLSHXSWIPIGXEVIEKIRXJVSQXLIFYMPHFPSGOWPMFVEV] ż 6ERHSQ7IPIGXSVSV7YFWXVYGXYVI%[EVI7IPIGXSV Ʀ 1IXLSH:MVXYEP7]RXLIWMW&EWIH1SPIGYPI+IRIVEXMSR
>@KWWSVHQDPLQHQHWEXLOGLQJEORFNV >@KWWSVZZZQDPLNLVFRMSFRPSRXQGGDWDEDVHSKS
Ɣ 3TXMQM^IV%QIXLSHXSWGSVIERHMQTVSZIKIRIVEXIHGSQTSYRHWEGVSWWQYPXMTPIMXIVEXMSRW ż 1SRXI'EVPS8VII7IEVGL 1'87 YWIJYP[LIVII\LEYWXMZIWIEVGLMWRSXJIEWMFPIHYIXSXLIZEWX RYQFIVSJTSWWMFMPMXMIW ż 8[MR(IPE]IH(IIT(IXIVQMRMWXMG4SPMG]+VEHMIRX 8(
EPKSVMXLQEVIMRJSVGIQIRXPIEVRMRKWYMXIH JSVPEVKIEGXMSRWTEGI Ƨ 1IXLSH:MVXYEP7]RXLIWMW&EWIH1SPIGYPI+IRIVEXMSR >@KWWSVHQDPLQHQHWEXLOGLQJEORFNV >@KWWSVZZZQDPLNLVFRMSFRPSRXQGGDWDEDVHSKS
>@&KULVWRSKHU$/LSLQVNL)UDQFR/RPEDUGR%HU\O:'RPLQ\3DXO-)HHQH\([SHULPHQWDODQGFRPSXWDWLRQDODSSURDFKHVWRHVWLPDWHVROXELOLW\DQGSHUPHDELOLW\LQGUXJGLVFRYHU\DQG GHYHORSPHQWVHWWLQJV$GYDQFHG'UXJ'HOLYHU\5HYLHZV ± ±GRL6; >@:DQJ6KHQJ&KH7DR/HYLW$QDW6KRLFKHW%ULDQ.:DFNHU'DQLHDODQG5RWK%U\DQ/6WUXFWXUHRIWKH'GRSDPLQHUHFHSWRUERXQGWRWKHDW\SLFDODQWLSV\FKRWLFGUXJULVSHULGRQH 1DWXUH0DU GRLQDWXUH(SXE-DQ30,'30&,'30&
>@1DWKDQ%URZQ0DUFR)LVFDWR0DUZLQ6HJOHUDQG$ODLQ9DXFKHU*XDFD0RO%HQFKPDUNLQJ0RGHOVIRUGH1RYR0ROHFXODU'HVLJQ-RXUQDORI&KHPLFDO,QIRUPDWLRQDQG0RGHOLQJ DFVMFLPE >@+DFKLUR6XJLPRWR+LURR2JXUD<DVXR$UDL<RXLFKL,LPXUDDQG<RVKLKDUX<DPDQLVKL5HVHDUFKDQGGHYHORSPHQWRIGRQHSH]LOK\GURFKORULGHDQHZW\SHRIDFHW\OFKROLQHVWHUDVH LQKLELWRU-DSDQHVH-RXUQDORI3KDUPDFRORJ\ ±,661GRLKWWSVGRLRUJMMS85/ KWWSVZZZVFLHQFHGLUHFWFRPVFLHQFHDUWLFOHSLL6 ƨ )\TIVMQIRXW ƍ 0MTMRWOMƅW6YPISJ(MWXVMFYXMSR)ZEPYEXMSRSJXLITSXIRXMEPSJKIRIVEXIHGSQTSYRHWJVSQSYVJVEQI[SVOXS FISVEPP]EGXMZISVZMEFPIHVYKW ƍ +YEGEQSPƅW+SEPHMVIGXIH&IRGLQEVO7XERHEVHFIRGLQEVOMRKJSVHIRSZSQSPIGYPEVHIWMKRGSQTVMWMRKSJ XEWOWMRGPYHMRKVIHMWGSZIV]WMQMPEVMX]ERHQYPXMSFNIGXMZISTXMQM^EXMSR ƍ (6(%GXMZIW+IRIVEXMSR+IRIVEXMSRSJEGXMZIGSQTSYRHWSRXLI(STEQMRI6IGITXSVXEVKIXETVMQEV] XEVKIXJSVHVYKWYWIHXSXVIEXWGLM^STLVIRMEERH4EVOMRWSRƅWHMWIEWI ƍ (SRITI^MP6IHMWGSZIV]%REXXIQTXXSVIHMWGSZIVERHSFXEMRTSWWMFPIW]RXLIXMGTEXLWJSVHSRITI^MPEORS[R EGIX]PGLSPMRIWXIVEWIMRLMFMXSV ƍ 4EXIRX'SQTSYRHW6IHMWGSZIV]%REXXIQTXXSVIHMWGSZIVERHSFXEMRW]RXLIXMGTEXLWJSVWIPIGXIH TEXIRXIHGSQTSYRHWRSXTVIWIRXMRTYFPMGXVEMRMRKHEXEWIXW
Ʃ 6IWYPXW+YEGEQSPƅW+SEP(MVIGXIH&IRGLQEVO 7DVN %HVWRIGDWDVHW 0&76 7' &HOHFR[LEUHGLVFRYHU\
7URJOLWD]RQHUHGLVFRYHU\ 7KLRWKL[HQHUHGLVFRYHU\ $ULSLSUD]ROHVLPLODULW\ $OEXWHUROVLPLODULW\ 0HVWUDQROVLPLODULW\ 2VLPHUWLQLE032 )H[RIHQDGLQH032 5DQROD]LQH032 3HULQGRSULO032 $PORGLSLQH032 6LWDJOLSWLQ032 =DOHSORQ032 $YHUDJH ;IGSQTEVIHXLITIVJSVQERGISJXLI1'87ERH8( VIMRJSVGIQIRXPIEVRMRKSTXMQM^IVW ;LMPIXLIVIMWRSWMKRMƻGERXHMJJIVIRGIFIX[IIRXLIX[S STXMQM^IVW[IJSYRH1'87GETEFPIERHQSVIGSRZIRMIRX WMRGIRSPIEVRMRKMWRIIHIH
ơƠ 6IWYPXW(6(%GXMZIW+IRIVEXMSR 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH 5HDFWLRQ:LOOLDPVRQ(WKHU 5HDFWLRQ)*,&KORULQDWLRQ '5'6FRUH4('6$ 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH '5'6FRUH4('6$
5HDFWLRQ6WHSV 5HDFWLRQ6WHSV 5HDFWLRQ6WHS ;ITIVJSVQIHHIRSZSKIRIVEXMSRXSƻRH TSXIRXMEPP]EGXMZIQSPIGYPIWJSVXLI(STEQMRI 6IGITXSV( (6( XEVKIX 7RS6FRUH 7RS6FRUH 4(' 6$6FRUH 0&76 7' $YHUDJHRI7RSVFRUHV
ơơ 6IWYPXW(6(%GXMZIW+IRIVEXMSR ;ITIVJSVQIHHIRSZSKIRIVEXMSRXSƻRH TSXIRXMEPP]EGXMZIQSPIGYPIWJSVXLI(STEQMRI 6IGITXSV( (6( XEVKIX 7RS6FRUH 7RS6FRUH 4('
6$6FRUH 0&76 7' 7' 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH '5'6FRUH4('6$ 5HDFWLRQ)*,&KORULQDWLRQ '5'6FRUH4('6$ 5HDFWLRQ)*,&KORULQDWLRQ '5'6FRUH4('6$ 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH '5'6FRUH4('6$ 5HDFWLRQ)*,&KORULQDWLRQ '5'6FRUH4('6$ 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH '5'6FRUH4('6$ 5HDFWLRQ6WHSV 5HDFWLRQ6WHSV 5HDFWLRQ6WHS
ơƢ 6IWYPXW637EQTPIW(MWXVMFYXMSR ;IWEQTPIHGSQTSYRHWYWMRKXLI )REQMRIERHXLI2EQMOMFYMPHMRK FPSGOW8LIGSQTSYRHW[IVI STXMQM^IHJSVXLI0MTMRWO]ƅW6YPISJ ERHXLIHMWXVMFYXMSRSJXLI TL]WMGSGLIQMGEPTVSTIVXMIWEVI WLS[R )REQMRI
2EQMOM
;IGSQTEVIHXLI)REQMRIWERH2EQMOM &YMPHMRKFPSGOW;IEPWSGSQTEVIH[MXL -WSQSPE1'87GSQFMREXSVMEP JVEKQIRXWFEWIHQIXLSHERH6IMRZIRX ETSTYPEVKIRIVEXMZIQSHIPXSSPJSVHI RSZSHVYKHIWMKR 3YVJVEQI[SVOWIIQXS[SVOFIXXIVJSVE FYMPHMRKFPSGO[MXLPEVKIVRYQFIVSJ VIEKIRXW ơƣ
6IWYPXW(SRITI^MP6IHMWGSZIV] 7RS6FRUH 7RS6FRUH 4(' 6$6FRUH (QDPLQH 1DPLNL ,VRPRO 5HLQYHQW 5HDFWLRQ&URVV&ODLVHQ 5HDFWLRQ&URVV&ODLVHQ 6LPLODULW\VFRUH4('6$ 5HDFWLRQ6WHSV 5HDFWLRQ6WHS 5HDFWLRQ&URVV&ODLVHQ 6LPLODULW\VFRUH4('6$ 'RQHSH]LO >@,VRPRO(OL['LVFRYHU\3ODWIRUPKWWSVZZZHOL[LQFFRPSODWIRUP >@7KRPDV%ODVFKNH-RVHS$U~V3RXV+RQJPLQJ&KHQ&KULVWLDQ0DUJUHLWWHU&KULVWLDQ7\UFKDQ2OD(QJNYLVW.RVWDV3DSDGRSRXORVDQG$WDQDV3DWURQRY5(,19(17$Q$, 7RROIRU'H1RYR'UXJ'HVLJQ-RXUQDORI&KHPLFDO,QIRUPDWLRQDQG0RGHOLQJ '2,DFVMFLPF
ơƤ 6IWYPXW4EXIRX'SQTSYRHW6IHMWGSZIV] 60,/(6 6WUXFWXUH 7DUJHW ,QGLFDWLRQ 3DWHQW,' &RPSRXQG ,' 'HYHORSHU
&DQGLGDWH QDPH &FQF>Q@ FF>Q@ F QF 1&FF ) FFF2&&F FF Q &1 F 35&LQKLELWRU &DQFHU :2 25,& 3KDUPDFHXWLFDOV 25,& &1& 2 1 FFQF 1>& #@ >+@ &>&#@ 1FQFF 6& FQ >+@ && FF && 2 3&6.LQKLELWRU '\VOLSLGHPLD :2 $VWUD]HQHFD $=' F 1FQF & QFF1& 2 FQF 2FFFFF2&& & & F F &O F& .YPRGXODWRU 1HXURORJLFDOGLVRUGHU :2 06' 1$ 8LIJSPPS[MRKTEXIRXGSQTSYRHW[IVIWIPIGXIHJSVVIHMWGSZIV]XLVSYKLHIRSZSKIRIVEXMSR
ơƥ 6IWYPXW4EXIRX'SQTSYRH6IHMWGSZIV] 7RS6FRUH 7RS6FRUH 4(' 6$6FRUH (QDPLQH
1DPLNL ,VRPRO 5HLQYHQW 5HDFWLRQ&URVV&ODLVHQ 5HDFWLRQ&URVV&ODLVHQ 5HDFWLRQ6WHSV 7DUJHW &RPSRXQG 5HDFWLRQ&URVV&ODLVHQ 6LPLODULW\4('6$ 5HDFWLRQ$PLGH)RUPDWLRQ 5HDFWLRQ)*,%URPLQDWLRQ 5HDFWLRQ6WHSV 5HDFWLRQ1HJLVKL 6LPLODULW\4('6$
ơƦ 6IWYPXW4EXIRX'SQTSYRH6IHMWGSZIV] 7RS6FRUH 7RS6FRUH 4(' 6$6FRUH (QDPLQHV
1DPLNL ,VRPRO 5HLQYHQW 5HDFWLRQ&URVV&ODLVHQ 6LPLODULW\VFRUH4('6$ 5HDFWLRQ6WHSV 5HDFWLRQ6WHS 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH 6LPLODULW\VFRUH4('6$ 7DUJHW &RPSRXQG 5HDFWLRQ5HGXFWLYH$PLQDWLRQ.HWRQH
ơƧ 6IWYPXW4EXIRX'SQTSYRH6IHMWGSZIV] 7RS6FRUH 7RS6FRUH 4(' 6$6FRUH (QDPLQH
1DPLNL ,VRPRO 5HLQYHQW 5HDFWLRQ6WHSV 5HDFWLRQ$U,PLGD]ROHIRUPDWLRQ 7DUJHW &RPSRXQG 5HDFWLRQ)*,5RVHQPXQGYRQ%UDXQ&OUHYLVHG 5HDFWLRQ5HGQLWULOHWRDPLQH 5HDFWLRQ$PLGHIRUPDWLRQ 6LPLODULW\VFRUH4('6$
ơƨ 'SRGPYWMSRW Ɣ ;ITVSTSWIHEGYWXSQM^EFPIJVEQI[SVOXLEXKIRIVEXIWGSQTSYRHWF]TIVJSVQMRKZMVXYEPJSV[EVHW]RXLIWMW Ɣ ;ITIVJSVQIHI\TIVMQIRXWXSHIQSRWXVEXIXLIEFMPMX]SJXLIJVEQI[SVOXSFIYWIHMRHIRSZSHVYKHIWMKR Ɣ 3YVJVEQI[SVOTIVJSVQWSRTEV[MXLTSTYPEVVIMRJSVGIQIRXPIEVRMRKFEWIHKIRIVEXMZIQSHIPWWYGLEW 6IMRZIRX *YXYVI(MVIGXMSRW
Ɣ ;ITPERXSI\XIRHJVEQI[SVOJSVPIEHSTXMQM^EXMSRXEWOW
[[[IPM\MRGGSQ