Upgrade to Pro
— share decks privately, control downloads, hide ads and more …
Speaker Deck
Sign up for free
Menu
Search
Features
All features
Private URLs
Password Protection
Custom URLS
Scheduled publishing
Remove Branding
Restrict embedding
Deck Collections
Notes
Features
All features
Private URLs
Password Protection
Custom URLS
Scheduled publishing
Remove Branding
Restrict embedding
Deck Collections
Notes
Explore
Featured decks
Featured speakers
Programming
Technology
Storyboards
Explore
Featured decks
Featured speakers
Programming
Technology
Storyboards
Pricing
Search
Sign in
Sign up for free
Molecular Generation of Non-covalent KRAS Inhi...
Search
Elix
November 29, 2023
Research
430
0
Share
Embed
Copy iframe code
Copy JS code
Copy link
Start on current slide
Molecular Generation of Non-covalent KRAS Inhibitor Candidates Using Machine Learning on Elix Discovery™, Elix, 8th Autumn School of Chemoinformatics, Nara
Elix
November 29, 2023
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
130
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
53
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
120
kMoL: An Open-source Machine and Federated Learning Library for Drug Discovery
elix
0
76
SynthFormer: A Customizable Framework for Virtual Synthesis-Based Molecule Generation, Elix, CBI2024
elix
0
200
Optimization of Generator Reward Function Settings for Non-covalent KRAS Inhibitors, Elix, CBI2024
elix
0
400
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
190
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
800
Other Decks in Research
See All in Research
完全自律LLMエージェントでDIVER OSINT CTF 2026に挑戦してみた
analokmaus
0
670
[IR Reading 2026春 論文紹介] LLM-based Listwise Reranking under the Effect of Positional Bias (ECIR 2026) /IR-Reading-2026-Spring
koheishinden
PRO
0
440
【ローカルAIに向き合う展示会vol.2】液体時間定数型モジュールを用いた オリジナルの双方向エンコーダーモデルNexteraBERT 推論速度向上検討並びにダウンストリーム評価
rikkabotan7
0
220
Physical AIでモデリングはどう変わるか/How Physical AI Will Change Modeling
stktu
0
280
Développer des solutions de réduction des émissions de méthane entérique : 1ers résultats Méthane 2030
institudelelevage
PRO
0
190
[CV勉強会@関東 CVPR2026] PSDesigner: Automated Graphic Design with a Human-Like Creative Workflow / kantocv 67th CVPR 2026
shunk031
0
350
最先端NLP 2026 論文紹介: Wait, Wait, Wait... Why Do Reasoning Models Loop? / SNLP Paper Review: Wait, Wait, Wait... Why Do Reasoning Models Loop?
tkng
0
250
長時間動画QAにおけるマルチエージェント推論 ・SVAgent: Storyline-Guided Long Video Understanding via Cross-Modal Multi-Agent Collaboration
murakawatakuya
1
210
[最先端NLP勉強会2026] Agentic Rubrics as Contextual Verifiers for SWE Agents
rfujii
1
370
JICA QUEST 共創×革新プログラム Impact Report(海ノ向こうコーヒー)
ontheslope
0
720
CVPR2026論文紹介_VLMにとって良いvision encoderとは何か?Rethinking Model Selection in VLM Through the Lens of Gromov-Wasserstein Distance
kobayashi31
1
250
PGDM: Physically Guided Diffusion Model for L Downscaling
satai
3
500
Featured
See All Featured
Fireside Chat
paigeccino
43
4k
Writing Fast Ruby
sferik
630
63k
実際に使うSQLの書き方 徹底解説 / pgcon21j-tutorial
soudai
PRO
203
76k
The Myth of the Modular Monolith - Day 2 Keynote - Rails World 2024
eileencodes
28
3.7k
Keith and Marios Guide to Fast Websites
keithpitt
413
23k
HU Berlin: Industrial-Strength Natural Language Processing with spaCy and Prodigy
inesmontani
PRO
0
730
KATA
mclloyd
PRO
35
16k
Getting science done with accelerated Python computing platforms
jacobtomlinson
2
490
Art, The Web, and Tiny UX
lynnandtonic
304
22k
Hiding What from Whom? A Critical Review of the History of Programming languages for Music
tomoyanonymous
3
1.3k
AI Search: Where Are We & What Can We Do About It?
aleyda
0
8k
10 Git Anti Patterns You Should be Aware of
lemiorhan
PRO
659
62k
Transcript
1SPIGYPEV+IRIVEXMSRSJ 2SRGSZEPIRX/6%7-RLMFMXSV'ERHMHEXIW 9WMRK1EGLMRI0IEVRMRKSR)PM\(MWGSZIV]Ʀ WK$XWXPQ6FKRRORI&KHPRLQIRUPDWLFV1DUD &DVH\*DOYLQ3K' (OL[,QF 2SZIQFIVXL k)PM\-RG "OZVOBVUIPSJ[FESFQSPEVDUJPOPSSFEJTUSJCVUJPOPGUIJTNBUFSJBMJOUIFQVCMJDEPNBJOJTTUSJDUMZQSPIJCJUFE
Ƣ )PM\(MWGSZIV]Ʀ'ETEFMPMXMIW 4VIHMGXMZI 1SHIPW Ɣ 'PEWWMGEP Ɣ +VETLRIYVEP RIX[SVOW +IRIVEXMZI
1SHIPW Ɣ *&((60 '01 7GEJJSPH LSTTMRK (SGOMRK 7MQYPEXMSRW Ɣ VHTEVX] IRKMRI WYTTSVX 4LEVQEGSTLSVI 1SHIPMRK Ɣ %YXSQEXMG FYMPHMRKJVSQ 4(& (EXE 8LIWIJIEXYVIW[SVO XSKIXLIVSRERSGSHI+9- .4)2ZIVWMSRW 7XSTF]SYVFSSXLXSPIEVR QSVIERHWIIHIQSW )PM\(MWGSZIV]GERFI GYWXSQM^IHXSWTIGMƻG VIUYMVIQIRXWMRGPYHMRK RI[JIEXYVIHIZIPSTQIRX 'PSYHSVSRTVIQMWI HITPS]QIRX[MXL +49EGGIPIVEXMSR k)PM\-RG
ƣ +IRIVEXMRK1SPIGYPIWMRE0S[(EXE)RZMVSRQIRX/6%7'EWI7XYH] %HEKVEWMF 1MVEXM 'SZEPIRX ƈ[EVLIEHƉ KWWSVGRLRUJDFVMPHGFKHPE 'ER[IKIRIVEXIGERHMHEXIWSJ RSRGSZEPIRXMRLMFMXSVW[LIRWYGL MRLMFMXSVWHSRSX]IXI\MWX#
/6%7QYXEXMSRWEVIEWWSGMEXIH[MXLQER]GERGIVW Ɣ MRLMFMXSVWEVISRP]EZEMPEFPIJSV+'QYXEXMSRW Ɣ MRLMFMXSVWYWIGSZEPIRXFMRHMRK Ɣ GERRSX[SVOEKEMRWXSXLIVQYXERXW +(IXG 0S[HEXEWXVEXIK]SR)PM\(MWGSZIV]Ʀ Ɣ 9WIGV]WXEPWXVYGXYVISJ+'QYXERXMRGSQTPI\ [MXLGSZEPIRXMRLMFMXSV %HEKVEWMFWLS[REXVMKLX Ɣ 'SRWXVYGXTLEVQEGSTLSVIQSHIPXSKYMHIKIRIVEXSVW Ɣ %WWIWWKIRIVEXIHQSPIGYPIWYWMRKHSGOMRK WMQYPEXMSRW Ɣ 'SQTEVIEKEMRWXFEWIPMRISJWXEVXMRKWGEJJSPH k)PM\-RG
Ƥ 4LEVQEGSTLSVI1SHIP 'SRWXVYGXMSR k)PM\-RG
ƥ 4LEVQEGSTLSVI1SHIP-RXIVEGXMSRW k)PM\-RG .YWXWTIGMJ]XLI4(&MHERH)PM\ (MWGSZIV]ƦEYXSQEXMGEPP]HS[RPSEHWXLI RIGIWWEV]ƻPIWERHHIXIGXWMRXIVEGXMSRWMR XLIQSHIP
,S[%GGYVEXIMWXLI1SHIP#-HIRXMJ]MRK-RXIVEGXMSRW Ʀ 'SQTEVIHXS1MVEXMƅWS[REREP]WMW ,]HVSTLMPMG Ɣ ,FSRH%GV]PEQMHIGEVFSR]P\0]WEQMRI Ɣ ,FSRH4]VMQMHMRI2\,MW2) Ɣ 7EPXFVMHKI4]VVSPMHMRI2\+PYGEVFS\]PEXI
QSHIPWTIGMƻIW,FSRH Ɣ ,FSRH']ERSQIXL]P\+P]FEGOFSRI2, ,]HVSTLSFMG Ɣ 2ETLXL]PVMRK\L]HVSTLSFMGTSGOIX :EP 1IX4LI8]V-PI:EP )\XVE-RXIVEGXMSRW Ɣ WIXWSJL]HVSTLSFMGMRXIVEGXMSRW 7GVIIRWLSXJVSQ)PM\(MWGSZIV]Ʀ k)PM\-RG
Ƨ 4LEVQEGSTLSVI1SHIP9WIHJSV1SPIGYPEV+IRIVEXMSR 6IQSZIHMRXIVEGXMSRW EWWSGMEXIH[MXLXLIGSZEPIRX FMRHMRKQIGLERMWQ 8LITLEVQEGSTLSVIQSHIPGER FIYWIHHMVIGXP]MRKIRIVEXMZI QSHIPWSR)PM\(MWGSZIV]ƦERH MWI\TVIWWIHEWERSVQEPM^IH TLEVQEGSTLSVIWGSVI
7GVIIRWLSXJVSQ)PM\(MWGSZIV]Ʀ k)PM\-RG
ƨ (SGOMRK7MQYPEXMSR'SQTEVMWSR k)PM\-RG
'SQTEVMWSRSJ(SGOMRK4SWI[MXL'V]WXEP7XVYGXYVI Ʃ (SGOMRKWMQYPEXMSRWTIVJSVQIHHMVIGXP]SR)PM\(MWGSZIV]Ʀ [MXL%YXS(SGO:MRE Ɣ 2ETXL]PVMRKMWWEQIPSGEXMSRERHSVMIRXEXMSR Ɣ 4]VVSPMHMRIKVSYTMRWEQIPSGEXMSR[MXLWPMKLX HMJJIVIRGIWMRVSXEXMSR Ɣ
4MTIVMHMRIKVSYTWLS[WXLIQSWXHIZMEXMSR ż 8LIVMRKMWWMQMPEVP]TSWMXMSRIH ż ']ERSKVSYTMWVSXEXIHMRSTTSWMXIHMVIGXMSR ż *PYSVSERHGEVFSR]PMRWEQIPSGEXMSRFYX[MXLWSQI WTEGMRK 6IJIVIRGITSWI TMRO (SGOIHTSWI [LMXI (SGOMRKWMQYPEXMSRW WGSVIW GERFIMRGSVTSVEXIHHMVIGXP] MRXSKIRIVEXMZIQSHIPVI[EVHJYRGXMSRW,S[IZIV[IYWI HSGOMRKMRXLMWWXYH]JSVEREP]WMWEJXIVKIRIVEXMSR 7GVIIRWLSXJVSQ)PM\(MWGSZIV]Ʀ k)PM\-RG
ơƠ 1SPIGYPEV+IRIVEXMSR k)PM\-RG
ơơ &EWIPMRIWERH7XEVXMRK7GEJJSPHW 3DUDPHWHU 9DOXH 3KDUPDFRSKRUH 6FRUH 'RFNLQJ# *&
'RFNLQJ# *' UHIRQO\ 3DUDPHWHU 9DOXH 3KDUPDFRSKRUH 6FRUH 'RFNLQJ# *& 'RFNLQJ# *' UHIRQO\ 3DUDPHWHU 9DOXH 3KDUPDFRSKRUH 6FRUH 'RFNLQJ# *& 'RFNLQJ# *' UHIRQO\ %HEKVEWMF +IRIVEXSV7XEVXMRK4SMRX 168< 1MVEXMƅWERW[IV ƈ8IWX(EXEƉ k)PM\-RG
ơƢ +IRIVEXSV6I[EVH*YRGXMSR 7IPIGXXLIKIRIVEXSVEVGLMXIGXYVI 7TIGMJ]XLIVI[EVHJYRGXMSR 7TIGMJ]WGEJJSPHERHKIRIVEXI 7GVIIRWLSXWJVSQ)PM\(MWGSZIV]Ʀ k)PM\-RG
ơƣ +IRIVEXSV6I[EVH*YRGXMSR 6I[EVHJYRGXMSRYWIHJSVXLI KIRIVEXSVW 7GVIIRWLSXJVSQ)PM\(MWGSZIV]Ʀ k)PM\-RG
ơƤ 3DUDPHWHU 9DOXH 3KDUPDFRSKRUH 6FRUH 'RFNLQJ#*& 'RFNLQJ#*' UHIRQO\
)PM\ (MWGSZIV] 1MVEXM 3TXMQM^EXMSR %8STWGSVMRK)\EQTPIJSV'SRWXVEMRIH7GEJJSPHW[MXL0MF-2:)28 3DUDPHWHU 9DOXH 3KDUPDFRSKRUH 6FRUH 'RFNLQJ#*& 'RFNLQJ#*' IRUUHI k)PM\-RG
ơƥ 6IKIRIVEXMRK/RS[R7GEJJSPHW -RWSQIGEWIWSYVKIRIVEXSVWVITVSHYGIORS[RQSPIGYPIW MRXLMWGEWI[LIRKIRIVEXMRKT]VVSPMHMRIQSMIXMIW Ɣ )PM\(MWGSZIV]ƅW2SZIPX]HIXIGXSVMHIRXMƻIWXLIWIQSPIGYPIWEYXSQEXMGEPP] MRGPYHMRKXLISVMKMREPWGEJJSPH Ɣ 0MROWXS4YFGLIQERH'LIQFPIRXVMIWIREFPIJYVXLIVMRZIWXMKEXMSRERHMHIRXMƻGEXMSRSJSVMKMREPWSYVGIW k)PM\-RG
+IRIVEXMSRSJ'IRXVEP7GEJJSPH[MXL-WS1SP ơƦ 2SX]IXHMWGPSWIH 'SRRIGXXLIWIJVEKQIRXW[MXLE RI[WGEJJSPH %WWIWWMRXIVEGXMSRWEKEMRWX +'+(ERHSXLIV /6%7QYXERXWYWMRK HSGOMRKWMQYPEXMSRW *VEKQIRXPMFVEVMIWFYMPXSRXLI
)PM\(MWGSZIV]ƦTPEXJSVQJVSQ 'L)1&0ERH)REQMRIPMFVEVMIW -RGSPPEFSVEXMSR[MXL'63 W]RXLIWM^MRKERHEWWE]MRK XSTWGSVMRKKIRIVEXIH PMKERHWEKEMRWX+'+( k)PM\-RG
[[[IPM\MRGGSQ
ơƨ (VYKKMRK/6%7MW(MƽGYPX /6%7MWHMƽGYPXXSHVYK Ɣ 8LIX]TMGEP/6%7QYXEXMSRWMXILEWEWLEPPS[TSGOIXXLEXPIEHWXSTSSVPMKERHEFMPMX] Ɣ 8LIƻVWXWYGGIWWJYPMRLMFMXSVWXEVKIXIHXLI+'QYXEXMSRYWMRKGSZEPIRXMRLMFMXSVW ż 8LIƻVWX/6%7MRLMFMXSV7SXSVEWMF %1+
[EWETTVSZIHMRJSVRSRWQEPPGIPPPYRKGERGIV ż %HEKVEWMF 168< JVSQ1MVEXM8LIVETIYXMGW[EWETTVSZIHMR(IGIQFIVJSVXLIWEQIMRHMGEXMSR 7SXSVEWMF %HEKVEWMF 'SZEPIRX ƈ[EVLIEHƉ KWWSVGRLRUJDFVMPHGFKHPE k)PM\-RG
ơƩ (VYKKMRK/6%7MW(MƽGYPX 3XLIV/6%7QYXERXWVIQEMRHMƽGYPXXSHVYK Ɣ 'SZEPIRXMRLMFMXSVWGERRSXXEVKIXQYXEXMSRWSYXWMHISJ+' XLMSPJYRGXMSREPMX]SJG]WXIMRIMWXEVKIXIH Ɣ 8LIQSVIGSQQSR+(QYXEXMSRHSIWRSXLEZIEJYRGXMSREPKVSYTXLEXGERFIXEVKIXIHJSVGSZEPIRXFSRHW Ɣ 6IGIRXIJJSVXWLEZIJSGYWIHSRRSRGSZEPIRXMRLMFMXSVWXLEXXEVKIXEHHMXMSREPQYXERXW
Ɣ %.YRI2EXYVIEVXMGPIVITSVXIH&-EWERSRGSZEPIRXTER/6%7MRLMFMXSV 6IQSZI GSZEPIRX [EVLIEH 7XVYGXYVI FEWIH STXMQM^EXMSR KWWSVZZZQDWXUHFRPDUWLFOHVV k)PM\-RG
ƢƠ ;L]ƈTERƉ-RLMFMXSVW# /6%7QYXEXMSRWGERFIEGUYMVIH Ɣ 8VIEXQIRX[MXL+'MRLMFMXSVWGERPIEHXSEGUYMVIH VIWMWXERGI Ɣ -REWXYH]SRTEXMIRXWYRHIV+'MRLMFMXSVXVIEXQIRXJSV PYRKGERGIV 2'7'0'
GSPSVIGXEPGERGIV '6' ERH ETTIRHM\GERGIV %' XLEXEGUYMVIHVIWMWXERGIRYQIVSYW EGUYMVIHQYXEXMSRW[IVIHIXIGXIH ƻKYVISRVMKLXERH GMXEXMSRMRPS[IVVMKLX Ɣ 1YXEXMSRWEXXLI+GSHSRSXLIVXLERƈ'Ɖ[SYPHPIEHXSE JEMPYVISJ+'MRLMFMXSVW'SRGYVVIRXQYXEXMSRWMRW[MXGL-- FMRHMRKTSGOIX 56,= EPWSEJJIGXWSXSVEWMFEHEKVEWMF Ɣ 7YTTSVXWRIIHXSHIZIPSTTER/6%7MRLMFMXSVWERHHVYKW [MXLEPXIVREXMZIQSHIWSJFMRHMRKJSVGSQFSXLIVET] KWWSVZZZQHMPRUJGRL1 (-0RD k)PM\-RG
Ƣơ 4LEVQEGSTLSVI1SHIP-RXIVEGXMSRW 8LITLEVQEGSTLSVIQSHIPGSQTVMWIWWIZIVEPTSWWMFPI MRXIVEGXMSRWFIX[IIRPMKERHERHVIGITXSVXLEXEVI EYXSQEXMGEPP]HIXIGXIHFEWIHSRXLIEXSQWERH JYRGXMSREPKVSYTWTVIWIRXMRXLIPMKERHERHVIGITXSVEW [IPPEWXLIVIPEXMZITSWMXMSRMRKSJXLIWIQSMIXMIW ,QWHUDFWLRQ1DPH &ULWHULD ,RQLF
'LVWDQFH &DWLRQ3L 'LVWDQFH$QJOH 3L6WDFNLQJ)DFHWR)DFH 'LVWDQFH$QJOH 3L6WDFNLQJ(GJHWR(GJH 'LVWDQFH$QJOH +\GURJHQ%RQG 'LVWDQFH$QJOH +DORJHQ%RQG 'LVWDQFH$QJOH 0HWDO&RPSOH[DWLRQ 'LVWDQFH +\GURSKRELF 'LVWDQFH k)PM\-RG