Upgrade to Pro
— share decks privately, control downloads, hide ads and more …
Speaker Deck
Speaker Deck
PRO
Sign in
Sign up for free
Elix, CBI, フォーカストセッション, はじめてのAI創薬とElixにおける事例紹介
Elix
October 28, 2021
Science
0
170
Elix, CBI, フォーカストセッション, はじめてのAI創薬とElixにおける事例紹介
Elix
October 28, 2021
Tweet
Share
More Decks by Elix
See All by Elix
An Elix Discovery™ Case Study: Rediscovering Donepezil with an In-house Generative Model
elix
0
110
Elix, CBI, 招待講演, ElixにおけるAI創薬と最新動向, 2021-10-26
elix
0
160
Leveraging Self-Supervised Contextual Language Models for Deep Neural Network Antibody CDR-H3 Loop Prediction, Elix, CBI 2021
elix
0
67
Using Attribution-based Explainability to Guide Deep Molecular Optimization, Elix, CBI 2021
elix
0
54
Uncertainty in Virtual Screening, Elix, CBI 2021
elix
0
130
RetroSynth WAVE: An Open source Software Platform for Efficient Chemical Synthesis Research, Tokyo Institute of Technology, Elix, CBI 2021
elix
0
89
Improving Molecular Property Prediction using Self-supervised Learning, Elix, CBI 2021
elix
0
55
Towards Generating Synthesizable de novo small Molecules, Elix, CBI 2021
elix
0
86
Target Discovery in the age of Big Data and AI, Elix, CBI 2021
elix
0
55
Other Decks in Science
See All in Science
AI最新論文読み会2022年5月11日
ailaboocu
0
340
A Fresh Look at Genomics Data: Grammar-Based Visualization
ngehlenborg
0
110
Use ParaView for ISEE NLFFF database (v1.1)
hsc_nagoya
0
1.2k
Multilingual models for toxicity detection at Bumble
massibelloni
PRO
0
220
OpenFAOM_pisoFoamによる2次元円柱周りの解析
kamakiri1225
0
730
ロボット研究のための脳と心のモデル
ykamit
6
4.1k
Pangeo Forge Tutorial Intoduction
rabernat
0
170
(2022) Règle, compas et au-delà
mansuy
0
290
会社訪問アプリ「Wantedly Visit」 における募集画像がユーザーに与える影響
hakubishin3
0
920
20211215ひもでつながれた2質点の運動.pdf
kamakiri1225
0
290
資料科學哪有這麼可愛
line_developers_tw
PRO
0
2.3k
AI最新論文読み会2021年11月
ecoopnet
0
220
Featured
See All Featured
Visualizing Your Data: Incorporating Mongo into Loggly Infrastructure
mongodb
29
4.4k
Producing Creativity
orderedlist
PRO
334
37k
The Invisible Side of Design
smashingmag
290
48k
The Web Native Designer (August 2011)
paulrobertlloyd
75
2k
Put a Button on it: Removing Barriers to Going Fast.
kastner
56
2.3k
BBQ
matthewcrist
74
7.9k
Keith and Marios Guide to Fast Websites
keithpitt
404
21k
The Language of Interfaces
destraynor
148
21k
Art, The Web, and Tiny UX
lynnandtonic
280
18k
Build your cross-platform service in a week with App Engine
jlugia
219
17k
Mobile First: as difficult as doing things right
swwweet
213
7.6k
Build The Right Thing And Hit Your Dates
maggiecrowley
19
1.2k
Transcript
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE $#*ֶձϑΥʔΧετηογϣϯ ͡Ίͯͷ"*ༀͱ&MJYʹ͓͚Δࣄྫհ גࣜձࣾ&MJYɹ $&0݁৳࠸ 2021/10/28 1
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE &MJYʹ͓͚Δ"*ༀ 2
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE Խֶۭؒͷେ͞ 3 ଘࡏ͠͏Δdrug-likeͳԽ߹ͷύλʔϯ ~1060 ଠཅܥʹଘࡏ͢Δݪࢠ ~1057
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE Խֶۭؒ 4 Chemical space of drug-like molecules (ʙ1060)
CAS database (ʙ108)
3FTUSJDUFE&MJY *OD ࢠઃܭ 5 Image Source: Sanchez-Lengeling et al. (2018)
Drug-likeͳࢠʙ1060ݸ ࣮ݧ/γϛϡϨʔγϣϯ ༧ଌϞσϧ ੜϞσϧ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE "*ༀϓϥοτϑΥʔϜ&MJY%JTDPWFSZ5.ͷओͳϞδϡʔϧ 6 Elix Predict Predict Properties of Molecule
Suggest Promising Molecules Suggest Synthetic Routes Elix Create Elix Synthesize Properties Model Model Model
3FTUSJDUFE&MJY *OD Α͘༻͍ΒΕΔදݱํ๏ 7 Fingerprint SMILES Graph Image Source: Meter
& Coote (2019), Schwalbe-Koda & Gómez-Bombarelli (2019)
ಛʹΑ͘༻͍ΒΕΔදݱํ๏ 8 • Fingerprint • ༷ʑͳछྨ͕ଘࡏ͢Δ͕ECFPͳͲ͕ಛʹ༗໊ • ֤Ϗοτ͕ಛఆͷߏʹରԠ • Collision͕ى͖ͯ͠·͏Մೳੑ͕͋Δ
• InvertibleͰͳ͍ • SMILES • Խ߹Λจࣈྻͱͯ͠දݱ • ҰͭͷԽ߹ʹରͯ͠Ұҙʹܾ·Βͳ͍ • Θ͔ͣʹҟͳΔԽ߹SMILESͱͯ͠େ͖͘มΘͬͯ͠·͏߹ ʢԽ߹ͷsimilarityΛදݱ͢ΔΑ͏ʹσβΠϯ͞Ε͍ͯͳ͍ʣ • Graph • Խ߹ΛϊʔυΛΤοδͱͯ͠දݱ • ࣗવͳදݱํ๏ʹࢥ͑Δ Image Source: Jin et al. (2018)
༷ʑͳ༧ଌϞσϧ 9 Wu et al. (2017) άϥϑϕʔεͷϞσϧͷํ͕ྑ͍݁Ռ͕Ͱ͋Δ͜ͱ͕ଟ͍͕ɺ༏ҐͳϞσϧλεΫʹΑͬͯมΘΔ
$BTF4UVEZ $07*%࣏ྍༀީิͷ୳ࡧ
$BTF4UVEZ$07*% 11 💊 Identi fi ed Drug Candidates Using AI
https://arxiv.org/abs/2006.06523 Paper Media Active/Inactive Model FDA Approved Drugs Drug Repositioning
λʔήοτͱσʔλ 12 • σʔληοτΛͲ͏͢Δ͔͕ • ৽͍͠ΠϧεͳͷͰ׆ੑʹؔ͢Δσʔλવͳ͍ • RNA dependent RNA
polymerase (RdRp) • ΄ͱΜͲͷRNAΠϧεͰଘࡏ͍ͯ͠Δ • ׆ੑ෦Ґͷߏ͕ҟͳΔΠϧεͰࣅ͍ͯΔ • HCVɺϙϦΦΠϧεɺσϯάΠϧεɺΠϯϑϧΤϯβΠϧεͷRdRp ʹର͢Δ્׆ੑσʔλΛར༻Ͱ͖Δ • ਓମʹରԠ͢Δͷ͕ଘࡏ͠ͳ͍ͨΊɺ෭࡞༻͕ੜ͡ΔϦεΫΛܰݮ
σʔλ 13 • ֶशηοτɺόϦσʔγϣϯηοτ • σʔλɿ1356 (׆ੑ͋Γɿ700, ׆ੑͳ͠ɿ656) • 80%ɿֶशηοτɺ20%ɿόϦσʔγϣϯηοτ
• PubChemChEMBL͔Βऔಘ • ׆ੑͱᮢ͔Β׆ੑ͋Γɾͳ͠ͷೋʹྨ • ςετηοτ • ׆ੑ͋ΓɿલྟচRdRp્ࡎ 20ݸ • ׆ੑͳ͠ɿΩφʔθ્ࡎ 20ݸ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ༷ʑͳ༧ଌϞσϧ 14 • ༷ʑͳ༧ଌϞσϧΛ࡞ • ಛʹਫ਼ͷྑ͔ͬͨϞσϧ̏ͭΛબ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ̏ͭͷ༧ଌϞσϧͷൺֱ 15 ̏ͭͷϞσϧͷΞϯαϯϒϧϞσϧΛ࡞͠ɺΑΓߴ͍ਫ਼ʹ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ީิϦετ 16 • طଘͷ߅ΠϧεༀͰɺSARS-CoV-2ʹޮՌ͕͋Δ Մೳੑͷ͋ΔީิΛϦετ • ϨϜσγϏϧόϩΩαϏϧɾϚϧϘΩγϧΛಉఆ
$BTF4UVEZ ৴པείΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE $BTF4UVEZ৴པείΞΛߟྀͨ͠όʔνϟϧεΫϦʔχϯά 18 • λʔήοτ • Ξϯυϩήϯड༰ମ •
ֶशσʔλ • ChEMBL͔Β4,810Խ߹
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE όʔνϟϧεΫϦʔχϯάͷ݁Ռ 19 • ߪೖՄೳͳ35ສԽ߹ʹର͠εΫϦʔχϯά • ZINCeMoleculesͳͲ •
ߜΓࠐΜͩ53ݸͷ͏ͪ34ݸ͕ಛڐऔಘࡁΈͷͷͩͬͨ → ༗ͳԽ߹Λ͏·͘ߜΓࠐΊͨΛࣔ͢
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ৴པείΞ 20 ৴པείΞ͋Γ ৴པείΞͳ͠ ༧ଌ͚ͩͰͳ͘ɺ৴པείΞߟྀ͢Δ͜ͱͰΑΓ·ͱͳԽ߹ΛߜΓࠐΊΔΑ͏ʹ
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE ϝϯόʔ 21 🌏 ੈքத͔Β༏लͳϝϯόʔΛ࠾༻ • AIݚڀऀɺAIΤϯδχΞ • έϛετɺόΠΦϩδετ
• ത࢜߸औಘऀଟ • ӳޠެ༻ޠ 🇯🇵 🇭🇺 🇫🇷 🇦🇺 🇲🇾 🇰🇬 🇺🇸 🇳🇬 🇨🇭 🇧🇦 🇨🇴 🏢 ۀऀ ݁৳࠸ɺPh.D ڞಉۀऀɾCEO େٱอୡ ڞಉۀऀɾCOO ౦ژʹू·ͬͯࣄ Λ͍ͯ͠·͢ 📍
$PQZSJHIU&MJY *OD"MMSJHIUTSFTFSWFE &MJY%JTDPWFSZ5. "*%SVH%JTDPWFSZ1MBUGPSN 22 Elix͕ഓ͖ٕͬͯͨज़Λ݁ूͨ͠AIༀϓϥοτϑΥʔϜ ᶃڞಉݚڀɹᶄϥΠηϯεఏڙ w ׆ੑ͋Γ w
׆ੑͳ͠ w O. w ʜ
Thank you! Contact us: info@elix-inc.com