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
Sponsored
·
Your Podcast. Everywhere. Effortlessly.
Share. Educate. Inspire. Entertain. You do you. We'll handle the rest.
→
Elix
November 29, 2023
Research
470
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
170
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
57
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
130
kMoL: An Open-source Machine and Federated Learning Library for Drug Discovery
elix
0
86
SynthFormer: A Customizable Framework for Virtual Synthesis-Based Molecule Generation, Elix, CBI2024
elix
0
210
Optimization of Generator Reward Function Settings for Non-covalent KRAS Inhibitors, Elix, CBI2024
elix
0
430
Open Molecule Generator: A Multipurpose Molecule LLM, Elix, CBI2024
elix
0
240
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
200
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
820
Other Decks in Research
See All in Research
SAM3を用いたコマ・吹き出しの 領域検出と分割構造からの読み順推定
kzmssk
0
220
Détection des lésions podales par thermographie infrarouge chez les bovins et les ovins
institutdelelevage
PRO
0
120
SPACE 2026 - Femmes en Elevage – Regards croisés desdifférentes filières
institutdelelevage
PRO
0
120
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
810
XDPerf: A High-Performance Traffic Generator Built with WASM and eBPF
takehaya
1
370
最先端NLP勉強会2026 論文紹介:Reasoning with Sampling: Your Base Model is Smarter Than You Think (ICLR 2026 paper)
kogoro
4
960
ThermoGS (ECCV2026)解説 — 4D Gaussian Splatting × Thermodynamics CVと物理の統合モデルとして
godel
PRO
0
100
PHTalks Bengaluru - SSRF When All Else Fails
dk999
0
1.2k
GeoAgent勉強会 論文紹介と強い推論モデルが与えるインパクト
satai
5
470
オンライン凸最適化の基礎とゲーム理論への応用 (IBIS 2026 チュートリアル)
taira_tsuchiya
2
1.4k
Volatilité des marchés et sécheresse historique, l’élevage bovin viande sous contraintes en 2026
institutdelelevage
PRO
0
220
生成AI時代の開発方法論と、メールサーバー運用の新しいかたち
hirachan
0
180
Featured
See All Featured
Cheating the UX When There Is Nothing More to Optimize - PixelPioneers
stephaniewalter
287
14k
Java REST API Framework Comparison - PWX 2021
mraible
34
9.8k
DBのスキルで生き残る技術 - AI時代におけるテーブル設計の勘所
soudai
PRO
68
60k
GraphQLとの向き合い方2022年版
quramy
50
15k
The State of eCommerce SEO: How to Win in Today's Products SERPs - #SEOweek
aleyda
2
12k
Beyond borders and beyond the search box: How to win the global "messy middle" with AI-driven SEO
davidcarrasco
3
300
Technical Leadership for Architectural Decision Making
baasie
3
640
So, you think you're a good person
axbom
PRO
2
2.3k
Paper Plane
katiecoart
PRO
5
55k
Why You Should Never Use an ORM
jnunemaker
PRO
61
10k
4 Signs Your Business is Dying
shpigford
187
23k
Neural Spatial Audio Processing for Sound Field Analysis and Control
skoyamalab
0
610
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