in silicoとロボットによる創薬支援システムの開発とシャーガス病治療薬探索

• Project/Area Number: 20H00620
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Review Section: Medium-sized Section 62:Applied informatics and related fields
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: 関嶋 政和 東京工業大学, 情報理工学院, 准教授 (80371053)
• Co-Investigator(Kenkyū-buntansha): 稲岡 健ダニエル 長崎大学, 熱帯医学研究所, 准教授 (10623803) ; 庄司 満 横浜薬科大学, 薬学部, 教授 (30339139) ; 平山 謙二 長崎大学, 熱帯医学・グローバルヘルス研究科, 教授 (60189868) ; 樺島 祥介 東京大学, 大学院理学系研究科(理学部), 教授 (80260652)
• Project Period (FY): 2020-04-01 – 2024-03-31
• Project Status: Completed (Fiscal Year 2023)
• Budget Amount: ¥38,480,000 (Direct Cost: ¥29,600,000、Indirect Cost: ¥8,880,000); Fiscal Year 2023: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000); Fiscal Year 2022: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000); Fiscal Year 2021: ¥9,490,000 (Direct Cost: ¥7,300,000、Indirect Cost: ¥2,190,000); Fiscal Year 2020: ¥10,010,000 (Direct Cost: ¥7,700,000、Indirect Cost: ¥2,310,000)
• Keywords: AI創薬 / 抗規制原虫薬 / 機械学習 / ロボット / ケモインフォマティクス / バイオインフォマティクス / IT創薬 / 自動合成 / 寄生原虫

Outline of Research at the Start

顧みられない熱帯病と呼ばれる寄生虫・細菌感染症が熱帯地域を中心に蔓延している。近年、一つの薬を開発する費用と期間は26億ドルと13.5年とされており、機械学習を始めとする情報技術やロボット技術による効率的な創薬手法の開発が期待されている。本研究では、機械学習を用いた候補化合物を生成する生成モジュール、活性予測モジュール、物性・毒性予測を行う評価モジュールの開発、これらの予測に基づいたロボットによる化合物自動合成手法の確立、抗寄生原虫活性・毒性評価実験系の確立を行い、実験結果を随時学習モデルに反映し、新たな薬候補化合物の提案・合成・評価を行う仕組みを確立することを目指している。

Outline of Annual Research Achievements

創薬では、薬候補化合物は標的蛋白質との結合親和性だけでなく、毒性や代謝などを考慮したより薬らしく最適化が行われていく。今年度は、機械学習の多目的最適化を考慮した化合物生成手法とパレートフロントからの化合物選択手法が完成したため、分担者の稲岡教授がアッセイ系を持つトリパノソーマ寄生原虫の治療薬の標的となる TAO（トリパノチオン酸化還元酵素）を最初の標的標的蛋白質として、結合親和性とQEDの双方を多目的最適化した化合物の生成を合成経路付きで行った。ドッキングスコアと薬らしさ（QED）、毒性を重み付きの総和や総乗する手法と異なり、化合物を見ながらパレートフロントから化合物を選択可能である。更に実際に合成を行う為に合成化学者と連携して機械学習による逆合成解析ツールを用いてトップ10の化合物のウェットでの実験を試み、それにより実験からのフィードバックが得られ、生成モデルの生成時のプロトコールの改善に繋がった。本研究で開発した手法をオープンソース化し、GitHub で公開した。これにより、他の研究者が本手法を利用し、さらなる発展を遂げることが期待される。本研究で得られた知見は、創薬研究におけるAI の活用方法に関する議論を深める上でも重要である。

Research Progress Status

令和5年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和5年度が最終年度であるため、記入しない。

Research Products

• [Int'l Joint Research] インド工科大学マドラス校(インド)
• [Journal Article] Fumarate respiration of Fasciola flukes as a potential drug target (2024)
  • Author(s): Tashibu Atsushi、Inaoka Daniel Ken、Sakamoto Kimitoshi、Murakami Kenji、Zannatul Ferdoush、Kita Kiyoshi、Ichikawa-Seki Madoka
  • Journal Title: Frontiers in Cellular and Infection Microbiology Volume: 13 Pages: 1302114-1302114
  • DOI: 10.3389/fcimb.2023.1302114
  • Peer Reviewed / Open Access
• [Journal Article] Generating Gradients in the Energy Landscape Using Rectified Linear Type Cost Functions for Efficiently Solving 0/1 Matrix Factorization in Simulated Annealing (2024)
  • Author(s): Konoshima Makiko、Tamura Hirotaka、Kabashima Yoshiyuki
  • Journal Title: Journal of the Physical Society of Japan Volume: 93 Issue: 4 Pages: 1-7
  • DOI: 10.7566/jpsj.93.044002
  • Peer Reviewed
• [Journal Article] PRA-Pred: Structure-based prediction of protein-RNA binding affinity (2024)
  • Author(s): Harini K.、Sekijima M.、Gromiha M. Michael
  • Journal Title: International Journal of Biological Macromolecules Volume: 259 Pages: 129490-129490
  • DOI: 10.1016/j.ijbiomac.2024.129490
  • Peer Reviewed
• [Journal Article] Aspects for development of novel antibacterial medicines using a vitamin D3 decomposition product in Helicobacter pylori infection (2023)
  • Author(s): Wanibuchi Kiyofumi、Hosoda Kouichi、Amgalanbaatar Avarzed、Ihara Masato、Takezawa Motoki、Sakai Yuki、Masui Hisashi、Shoji Mitsuru、Hayashi Shunji、Shimomura Hirofumi
  • Journal Title: The Journal of Antibiotics Volume: 76 Issue: 11 Pages: 665-672
  • DOI: 10.1038/s41429-023-00651-w
  • Peer Reviewed
• [Journal Article] Development of polymer-immobilised acridinium catalyst and its application in photoinduced 1,4-addition to α,β-unsaturated carbonyl compounds (2023)
  • Author(s): Umezawa Misaki、Aoki Shoji、Okuno Yoshinori、Sato Yasuo、Wanibuchi Kiyofumi、Shoji Mitsuru
  • Journal Title: Tetrahedron Letters Volume: 128 Pages: 154698-154698
  • DOI: 10.1016/j.tetlet.2023.154698
  • Peer Reviewed
• [Journal Article] Challenges Based on Antiplasmodial and Antiviral Activities of 7‐Chloro‐4‐aminoquinoline Derivatives (2023)
  • Author(s): Mizuta Satoshi、Mosaddeque Farhana、Tun Mya Myat Ngwe、Teklemichael Awet Alem、Taniguchi Mayumi、Hosokawa Masashi、Yamaguchi Tomoko、Makau Juliann、Huy Nguyen Tien、Mizukami Shusaku、Nishida Noriyuki、Morita Kouichi、Hirayama Kenji
  • Journal Title: ChemMedChem Volume: 18 Issue: 7
  • DOI: 10.1002/cmdc.202200586
  • Peer Reviewed
• [Journal Article] Anti-Trypanosoma cruzi activity of?Coptis?rhizome extract and its constituents (2023)
  • Author(s): Tayama Yuki、Mizukami Shusaku、Toume Kazufumi、Komatsu Katsuko、Yanagi Tetsuo、Nara Takeshi、Tieu Paul、Huy Nguyen Tien、Hamano Shinjiro、Hirayama Kenji
  • Journal Title: Tropical Medicine and Health Volume: 51 Issue: 1
  • DOI: 10.1186/s41182-023-00502-2
  • Peer Reviewed / Open Access
• [Journal Article] Biochemical characterization and identification of ferulenol and embelin as potent inhibitors of malate:quinone oxidoreductase from Campylobacter jejuni (2023)
  • Author(s): Kabongo Augustin Tshibaka、Acharjee Rajib、Sakura Takaya、Bundutidi Gloria Mavinga、Hartuti Endah Dwi、Davies Cadi、Gundogdu Ozan、Kita Kiyoshi、Shiba Tomoo、Inaoka Daniel Ken
  • Journal Title: Frontiers in Molecular Biosciences Volume: 10 Pages: 1095026-1095026
  • DOI: 10.3389/fmolb.2023.1095026
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Compressed Sensing Radar Detectors Under the Row-Orthogonal Design Model: A Statistical Mechanics Perspective (2023)
  • Author(s): Na Siqi、Huang Tianyao、Liu Yimin、Takahashi Takashi、Kabashima Yoshiyuki、Wang Xiqin
  • Journal Title: IEEE Transactions on Signal Processing Volume: 71 Pages: 2668-2682
  • DOI: 10.1109/tsp.2023.3297743
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Decision Theoretic Cutoff and ROC Analysis for Bayesian Optimal Group Testing (2023)
  • Author(s): Ayaka Sakata, Yoshiyuki Kabashima
  • Journal Title: IEEE Transaction on Information Theory Volume: 69 Issue: 9 Pages: 5902-5920
  • DOI: 10.1109/tit.2023.3276696
  • Peer Reviewed / Open Access
• [Journal Article] Average case analysis of Lasso under ultra sparse conditions (2023)
  • Author(s): Koki Okajima, Xiangming Meng, Takashi Takahashi, Yoshiyuki Kabashima
  • Journal Title: Proceedings of The 26th International Conference on Artificial Intelligence and Statistics (PMLR206) Volume: - Pages: 11317-11330
  • Peer Reviewed
• [Journal Article] On Model Selection Consistency of Lasso for High-Dimensional Ising Models (2023)
  • Author(s): Xiangming Meng, Tomoyuki Obuchi, Yoshiyuki Kabashima
  • Journal Title: Proceedings of The 26th International Conference on Artificial Intelligence and Statistics (PMLR206) Volume: - Pages: 6783-6805
  • Peer Reviewed
• [Journal Article] Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning (2023)
  • Author(s): Erikawa Daiki、Yasuo Nobuaki、Suzuki Takamasa、Nakamura Shogo、Sekijima Masakazu
  • Journal Title: ACS Omega Volume: 8 Issue: 40 Pages: 37431-37441
  • DOI: 10.1021/acsomega.3c05430
  • Peer Reviewed
• [Journal Article] Enhancing the Performance of AlphaFold Through Modified Storage Method and Optimization of HHblits on TSUBAME3.0 Supercomputer (2023)
  • Author(s): Fujita Hayato、Nomura Akihiro、Endo Toshio、Sekijima Masakazu
  • Journal Title: Proceedings of the 2023 Congress in Computer Science, Computer Engineering, & Applied Computing (CSCE) Volume: - Pages: 2140-2146
  • DOI: 10.1109/csce60160.2023.00351
  • Peer Reviewed
• [Journal Article] Predicting Chemical Reaction Product by Graph Transformer (2023)
  • Author(s): Makino Shunya、Yasuo Nobuaki、Sekijima Masakazu
  • Journal Title: Proceedings of the 2023 Congress in Computer Science, Computer Engineering, & Applied Computing (CSCE) Volume: - Pages: 2147-2152
  • DOI: 10.1109/csce60160.2023.00352
  • Peer Reviewed
• [Journal Article] Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro, and X-ray Crystallography (2023)
  • Author(s): Yoshino Ryunosuke、Yasuo Nobuaki、Hagiwara Yohsuke、Ishida Takashi、Inaoka Daniel Ken、Amano Yasushi、Tateishi Yukihiro、Ohno Kazuki、Namatame Ichiji、Niimi Tatsuya、Orita Masaya、Kita Kiyoshi、Akiyama Yutaka、Sekijima Masakazu
  • Journal Title: ACS Omega Volume: 8 Issue: 29 Pages: 25850-25860
  • DOI: 10.1021/acsomega.3c01314
  • Peer Reviewed / Open Access
• [Journal Article] Quantized Compressed Sensing with Score-based Generative Models (2023)
  • Author(s): Xiangming Meng, Yoshiyuki Kabashima
  • Journal Title: Proceedings of ICLR2023 Volume: -
  • Peer Reviewed
• [Journal Article] Average case analysis of Lasso under ultra-sparse conditions (2023)
  • Author(s): Koki Okajima, Xiangming Meng, Takashi Takahashi, Yoshiyuki Kabashima
  • Journal Title: Proceedings of The 26th International Conference on Artificial Intelligence and Statistics Volume: - Pages: 11317-11330
  • Peer Reviewed / Open Access
• [Journal Article] On Model Selection Consistency of Lasso for High-Dimensional Ising Models (2023)
  • Author(s): Xiangming Meng, Tomoyuki Obuchi, Yoshiyuki Kabashima
  • Journal Title: Proceedings of The 26th International Conference on Artificial Intelligence and Statistics Volume: - Pages: 6783-6805
  • Peer Reviewed / Open Access
• [Journal Article] Replicated Simulated Annealing with a Global-Best Reference for Efficient Hardware Implementation (2022)
  • Author(s): Konoshima Makiko、Tamura Hirotaka、Kabashima Yoshiyuki
  • Journal Title: Journal of the Physical Society of Japan Volume: 91 Issue: 11
  • DOI: 10.7566/jpsj.91.113001
  • Peer Reviewed
• [Journal Article] Macroscopic Analysis of Vector Approximate Message Passing in a Model-Mismatched Setting (2022)
  • Author(s): Takahashi Takashi、Kabashima Yoshiyuki
  • Journal Title: IEEE Transactions on Information Theory Volume: 68 Issue: 8 Pages: 5579-5600
  • DOI: 10.1109/tit.2022.3163342
  • Peer Reviewed / Open Access
• [Journal Article] Multidimensional analyses of the pathomechanism caused by the non-catalytic GNE variant, c.620A>T, in patients with GNE myopathy (2022)
  • Author(s): Yoshioka Wakako、Iida Aritoshi、Sonehara Kyuto、Yamamoto Kazuki、Oya Yasushi、Mori-Yoshimura Madoka、Kurashige Takashi、Okubo Mariko、Ogawa Megumu、Matsuda Fumihiko、Higasa Koichiro、Hayashi Shinichiro、Nakamura Harumasa、Sekijima Masakazu、Okada Yukinori、Noguchi Satoru、Nishino Ichizo
  • Journal Title: Scientific Reports Volume: 12 Issue: 1 Pages: 21806-21806
  • DOI: 10.1038/s41598-022-26419-0
  • Peer Reviewed / Open Access
• [Journal Article] An Improved Model for Predicting Compound Retrosynthesizability Using Machine Learning (2022)
  • Author(s): Ozawa Mami、Yasuo Nobuaki、Sekijima Masakazu
  • Journal Title: Proceedings of the 2022 IEEE 22nd International Conference on Bioinformatics and Bioengineering (BIBE) Volume: - Pages: 210-216
  • DOI: 10.1109/bibe55377.2022.00052
  • Peer Reviewed
• [Journal Article] Dephospho-Coenzyme A Kinase Is an Exploitable Drug Target against Plasmodium falciparum: Identification of Selective Inhibitors by High-Throughput Screening of a Large Chemical Compound Library (2022)
  • Author(s): Nurkanto Arif、Imamura Riyo、Rahmawati Yulia、Prabandari Erwahyuni Endang、Waluyo Danang、Annoura Takeshi、Yamamoto Kazuki、Sekijima Masakazu、Nishimura Yuki、Okabe Takayoshi、Shiba Tomoo、Shibata Norio、Kojima Hirotatsu、Duffy James、Nozaki Tomoyoshi
  • Journal Title: Antimicrobial Agents and Chemotherapy Volume: 66 Issue: 11
  • DOI: 10.1128/aac.00420-22
  • Peer Reviewed
• [Journal Article] Novel Calcium-Binding Ablating Mutations Induce Constitutive RET Activity and Drive Tumorigenesis (2022)
  • Author(s): Tabata Junya、Nakaoku Takashi、Araki Mitsugu、Yoshino Ryunosuke、Kohsaka Shinji、Otsuka Ayaka、Ikegami Masachika、Ui Ayako、Kanno Shin-ichiro、Miyoshi Keiko、Matsumoto Shigeyuki、Sagae Yukari、Yasui Akira、Sekijima Masakazu、Mano Hiroyuki、Okuno Yasushi、Okamoto Aikou、Kohno Takashi
  • Journal Title: Cancer Research Volume: 82 Issue: 20 Pages: 3751-3762
  • DOI: 10.1158/0008-5472.can-22-0834
  • Peer Reviewed / Open Access
• [Journal Article] Toxicokinetic analysis of the anticoagulant rodenticides warfarin & diphacinone in Egyptian fruit bats (Rousettus aegyptiacus) as a comparative sensitivity assessment for Bonin fruit bats (Pteropus pselaphon) (2022)
  • Author(s): Takeda Kazuki、Manago Kosuke、Morita Ayuko、Kawai Yusuke K.、Yasuo Nobuaki、Sekijima Masakazu、Ikenaka Yoshinori、Hashimoto Takuma、Minato Ryuichi、Oyamada Yusuke、Horikoshi Kazuo、Suzuki Hajime、Ishizuka Mayumi、Nakayama Shouta M.M.
  • Journal Title: Ecotoxicology and Environmental Safety Volume: 243 Pages: 113971-113971
  • DOI: 10.1016/j.ecoenv.2022.113971
  • Peer Reviewed
• [Journal Article] Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case (2022)
  • Author(s): Nakayama Ryo、Shimizu Ryota、Haga Taishi、Kimura Takefumi、Ando Yasunobu、Kobayashi Shigeru、Yasuo Nobuaki、Sekijima Masakazu、Hitosugi Taro
  • Journal Title: Science and Technology of Advanced Materials: Methods Volume: 2 Issue: 1 Pages: 119-128
  • DOI: 10.1080/27660400.2022.2066489
  • Peer Reviewed / Open Access
• [Journal Article] Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides (2022)
  • Author(s): Yamamoto Kazuki Z.、Yasuo Nobuaki、Sekijima Masakazu
  • Journal Title: Journal of Chemical Information and Modeling Volume: 62 Issue: 2 Pages: 350-358
  • DOI: 10.1021/acs.jcim.1c01087
  • Peer Reviewed / Open Access
• [Journal Article] Statistical potentials for RNA-protein interactions optimized by CMA-ES (2022)
  • Author(s): Kimura Takayuki、Yasuo Nobuaki、Sekijima Masakazu、Lustig Brooke
  • Journal Title: Journal of Molecular Graphics and Modelling Volume: 110 Pages: 108044-108044
  • DOI: 10.1016/j.jmgm.2021.108044
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Assessing transfer entropy from biochemical data (2022)
  • Author(s): Imaizumi Takuya、Umeki Nobuhisa、Yoshizawa Ryo、Obuchi Tomoyuki、Sako Yasushi、Kabashima Yoshiyuki
  • Journal Title: Physical Review E Volume: 105 Issue: 3 Pages: 1-13
  • DOI: 10.1103/physreve.105.034403
  • Peer Reviewed / Open Access
• [Journal Article] MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning (2021)
  • Author(s): Erikawa Daiki、Yasuo Nobuaki、Sekijima Masakazu
  • Journal Title: Journal of Cheminformatics Volume: 13 Issue: 1
  • DOI: 10.1186/s13321-021-00572-6
  • Peer Reviewed / Open Access
• [Journal Article] Biochemical Studies of Mitochondrial Malate: Quinone Oxidoreductase from Toxoplasma gondii (2021)
  • Author(s): Acharjee Rajib、Talaam Keith、Hartuti Endah、Matsuo Yuichi、Sakura Takaya、Gloria Bundutidi、Hidano Shinya、Kido Yasutoshi、Mori Mihoko、Shiomi Kazuro、Sekijima Masakazu、Nozaki Tomoyoshi、Umeda Kousuke、Nishikawa Yoshifumi、Hamano Shinjiro、Kita Kiyoshi、Inaoka Daniel
  • Journal Title: International Journal of Molecular Sciences Volume: 22 Issue: 15 Pages: 7830-7830
  • DOI: 10.3390/ijms22157830
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Computer aided drug discovery review for infectious diseases with case study of anti-Chagas project (2021)
  • Author(s): Yasuo Nobuaki、Ishida Takashi、Sekijima Masakazu
  • Journal Title: Parasitology International Volume: 83 Pages: 102366-102366
  • DOI: 10.1016/j.parint.2021.102366
  • Peer Reviewed / Open Access
• [Journal Article] Matrix completion based on Gaussian parameterized belief propagation (2021)
  • Author(s): Okajima Koki、Kabashima Yoshiyuki
  • Journal Title: Journal of Statistical Mechanics: Theory and Experiment Volume: 2021 Issue: 9 Pages: 093407-093407
  • DOI: 10.1088/1742-5468/ac21c9
  • Peer Reviewed
• [Journal Article] Structure learning in inverse Ising problems using ? ₂-regularized linear estimator (2021)
  • Author(s): Meng Xiangming、Obuchi Tomoyuki、Kabashima Yoshiyuki
  • Journal Title: Journal of Statistical Mechanics: Theory and Experiment Volume: 2021 Issue: 5 Pages: 053403-053403
  • DOI: 10.1088/1742-5468/abfa10
  • Peer Reviewed / Open Access
• [Journal Article] Efficient synthesis of 5-(hydroxymethyl)piperazin-2-ones using automatically prepared chiral bromocarboxylic acid and Garner’s aldehyde as versatile building blocks (2021)
  • Author(s): Masui Hisashi、Naito Kohei、Minoshima Mai、Kusayanagi Akira、Yosugi Sae、Shoji Mitsuru、Takahashi Takashi
  • Journal Title: Bioorganic & Medicinal Chemistry Letters Volume: 40 Pages: 127961-127961
  • DOI: 10.1016/j.bmcl.2021.127961
  • Peer Reviewed
• [Journal Article] Effect of charged mutation on aggregation of a pentapeptide: Insights from molecular dynamics simulations (2021)
  • Author(s): Prabakaran R.、Rawat Puneet、Yasuo Nobuaki、Sekijima Masakazu、Kumar Sandeep、Gromiha M. Michael
  • Journal Title: Proteins: Structure, Function, and Bioinformatics Volume: 90 Issue: 2 Pages: 405-417
  • DOI: 10.1002/prot.26230
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Tackling Covid‐19 using disordered‐to‐order transition of residues in the spike protein upon angiotensin‐converting enzyme 2 binding (2021)
  • Author(s): Yesudhas Dhanusha、Srivastava Ambuj、Sekijima Masakazu、Gromiha M. Michael
  • Journal Title: Proteins: Structure, Function, and Bioinformatics Volume: 89 Issue: 9 Pages: 1158-1166
  • DOI: 10.1002/prot.26088
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates (2020)
  • Author(s): Yoshino Ryunosuke、Yasuo Nobuaki、Sekijima Masakazu
  • Journal Title: Scientific Reports Volume: 10 Issue: 1
  • DOI: 10.1038/s41598-020-69337-9
  • Peer Reviewed / Open Access
• [Journal Article] Knowledge, behaviour and attitudes towards Chagas disease among the Bolivian migrant population living in Japan: a cross-sectional study (2020)
  • Author(s): Ines Maria Iglesias Rodriguez、Mizukami Shusaku、Manh Dao Huy、Thuan Tieu Minh、Justiniano Hugo Alberto、Miura Sachio、Ito George、Huy Nguyen Tien、Smith Chris、Hirayama Kenji
  • Journal Title: BMJ Open Volume: 10 Issue: 9 Pages: e032546-e032546
  • DOI: 10.1136/bmjopen-2019-032546
  • NAID: 120006988522
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Plasmodium falciparum multidrug resistance gene-1 polymorphisms in Northern Nigeria: implications for the continued use of artemether-lumefantrine in the region (2020)
  • Author(s): Adamu Auwal、Jada Mahmoud Suleiman、Haruna Hauwa Mohammed Sani、Yakubu Bassa Obed、Ibrahim Mohammed Auwal、Balogun Emmanuel Oluwadare、Sakura Takaya、Inaoka Daniel Ken、Kita Kiyoshi、Hirayama Kenji、Culleton Richard、Shuaibu Mohammed Nasir
  • Journal Title: Malaria Journal Volume: 19 Issue: 1
  • DOI: 10.1186/s12936-020-03506-z
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Learning performance in inverse Ising problems with sparse teacher couplings (2020)
  • Author(s): Abbara Alia、Kabashima Yoshiyuki、Obuchi Tomoyuki、Xu Yingying
  • Journal Title: Journal of Statistical Mechanics: Theory and Experiment Volume: 2020 Issue: 7 Pages: 073402-073402
  • DOI: 10.1088/1742-5468/ab8c3a
  • Peer Reviewed / Open Access / Int'l Joint Research
• [Journal Article] Macroscopic Analysis of Vector Approximate Message Passing in a Model Mismatch Setting (2020)
  • Author(s): Takahashi Takashi、Kabashima Yoshiyuki
  • Journal Title: Proceedings of 2020 IEEE International Symposium on Information Theory Volume: なし Pages: 1403-1408
  • DOI: 10.1109/isit44484.2020.9173999
  • Peer Reviewed
• [Journal Article] Semi-analytic approximate stability selection for correlated data in generalized linear models (2020)
  • Author(s): Takahashi Takashi、Kabashima Yoshiyuki
  • Journal Title: Journal of Statistical Mechanics: Theory and Experiment Volume: 2020 Issue: 9 Pages: 093402-093402
  • DOI: 10.1088/1742-5468/ababff
  • Peer Reviewed / Open Access
• [Journal Article] Inferring Neuronal Couplings From Spiking Data Using a Systematic Procedure With a Statistical Criterion (2020)
  • Author(s): Terada Yu、Obuchi Tomoyuki、Isomura Takuya、Kabashima Yoshiyuki
  • Journal Title: Neural Computation Volume: 32 Issue: 11 Pages: 2187-2211
  • DOI: 10.1162/neco_a_01324
  • Peer Reviewed / Open Access
• [Journal Article] Reconstructing Sparse Signals via Greedy Monte-Carlo Search (2020)
  • Author(s): Hayashi Kao、Obuchi Tomoyuki、Kabashima Yoshiyuki
  • Journal Title: Journal of the Physical Society of Japan Volume: 89 Issue: 12 Pages: 124802-124802
  • DOI: 10.7566/jpsj.89.124802
  • NAID: 40022438412
  • Peer Reviewed
• [Presentation] Compressed sensing based on diffusion models (2023)
  • Author(s): Yoshiyuki Kabashima
  • Organizer: ICTP Trieste
  • Int'l Joint Research / Invited
• [Presentation] Replica analysis of Lasso for ultra-sparse signals (2023)
  • Author(s): Yoshiyuki Kabashima
  • Organizer: East Asia Joint Seminar on Statistical Physics
  • Int'l Joint Research / Invited
• [Presentation] 大自由度システムの統計学としての統計力学 (2023)
  • Author(s): 樺島祥介
  • Organizer: 2024年第71回応用物理学会春季学術講演会
  • Invited
• [Presentation] 拡散モデルに基づく圧縮センシング (2023)
  • Author(s): 樺島祥介
  • Organizer: 第52回情報計測オンラインセミナー
  • Invited
• [Presentation] Knowledge, Attitude, and Practice of Mothers toward Chagas disease in La Guardia, Santa Cruz Department, Bolivia: A Cross-sectional Study (2023)
  • Author(s): Takehara Y, Trang TBL, Makram AM, Rashidul Hashan M, Altom A, Thanh VN, Elsheikh R, Iglesias-Rodriguez IM, Guzman Lijeron AY, Soria Medina NM, Quiroga Alpiri BN, Nishizawa JE, Huy NT, Hirayama K.
  • Organizer: Annual meeting of American Society of Tropical Medicine and Hygiene 2023
  • Int'l Joint Research
• [Presentation] Risk factors for mother-to-child transmission of Trypanosoma cruzi and Hepatitis B in the cross-border area of Argentina and Paraguay (2023)
  • Author(s): Takahashi Y, Avila S, Correa S, Cardone K, Fernandez M, Crudo F, Sato M, Aiga H, Hirayama K, Periago MV.
  • Organizer: Annual meeting of American Society of Tropical Medicine and Hygiene 2023
  • Int'l Joint Research
• [Presentation] Trypanosomal ASCT and alternative oxidase as tools to study Mycobacterium bioenergetics (2023)
  • Author(s): Mavinga Gloria Bundutidi, Ando Yuri, Matsuo Yuichi, Hayashishita Mizuki, Mochizuki Kota, Cook Gregory M., Sekijima Masakazu, Sakura Takaya, Hamano Shinjiro, Hirayama Kenji, Kita Kiyoshi, Ken Daniel Inaoka
  • Organizer: 11th Meeting GlycoNov/AdipoTryp
  • Int'l Joint Research
• [Presentation] Expression of an active ASCT/SCS cycle in Mycobacterium smegmatis confers resistance to Bedaquiline (2023)
  • Author(s): Mavinga Gloria Bundutidi, Ando Yuri, Matsuo Yuichi, Hayashishita Mizuki, Mochizuki Kota, Cook Gregory M., Sekijima Masakazu, Sakura Takaya, Hamano Shinjiro, Hirayama Kenji, Kita Kiyoshi, Ken Daniel Inaoka
  • Organizer: Gordon Research Conferences on Bioenergetics, Proctor Academy, New Hampshire
  • Int'l Joint Research / Invited
• [Presentation] Structural insights into SCOT activity of TbASCT-D62N mutant (2023)
  • Author(s): Ken Daniel Inaoka, Mochizuki Kota, Balogun Emmanuel O., Fukuda Keisuke, Kurasawa Hana, Shiba Tomoo, Harada Shigeharu, Maze Muriel, Millerioux Yoann, Bringaud Frederic, Boshar Michael, Hirayama Kenji, Kita Kiyoshi
  • Organizer: 11th Meeting GlycoNov/AdipoTryp
  • Int'l Joint Research
• [Presentation] The trypanosome alternative oxidase as a target for drug development (2023)
  • Author(s): Ken Daniel Inaoka
  • Organizer: Seminars in Pharmasciences
  • Int'l Joint Research
• [Presentation] Efficiency Improvements in Drug Discovery through Machine Learning and the Challenges to Overcome (2023)
  • Author(s): Masakazu Sekijima
  • Organizer: CBI学会2023年大会
• [Presentation] Development of hit-to-lead molecular optimization by multi-objective Monte Carlo Tree Search (2023)
  • Author(s): Takamasa SUZUKI, Nobuaki YASUO, Masakazu Sekijima
  • Organizer: CBI学会2023年大会
• [Presentation] パレート最適を考慮したHit-to-Leadにおける多目的最適化手法の開発 (2023)
  • Author(s): 鈴木敬将・安尾信明・関嶋政和
  • Organizer: 情報処理学会 第143回MPS・第74回BIO合同研究発表会
• [Presentation] タンパク質ーリガンド結合部位の特徴量化の改善に関する研究 (2023)
  • Author(s): 塩澤理紗・安尾信明・関嶋政和
  • Organizer: 情報処理学会 第143回MPS・第74回BIO合同研究発表会
• [Presentation] Statistical mechanics approach to linear regression (2023)
  • Author(s): Y. Kabashima
  • Organizer: Functional Inference and Machine Intelligence (FIMI) 2023
  • Int'l Joint Research / Invited
• [Presentation] 拡散モデルに基づく圧縮センシング (2023)
  • Author(s): 樺島祥介
  • Organizer: 公開シンポジウム「データ駆動科学と情報計測の新展開」(DDIMA)
  • Invited
• [Presentation] 光酸化還元反応を用いるα,β-不飽和カルボン酸への直截的光1,4-付加およびアクリジニウム型固相光触媒の開発 (2023)
  • Author(s): 梅沢岬, 奥野義規, 佐藤康夫, 青木昭二, 庄司満
  • Organizer: 日本薬学会第143年会
• [Presentation] コチレニンAアグリコンモデルの合成研究 (2023)
  • Author(s): 宮田拓真, スヌヴエリゼ, 鰐渕清史, 庄司満
  • Organizer: 日本薬学会第143年会
• [Presentation] Transformerを用いたグラフ翻訳による分子最適化手法の開発 (2023)
  • Author(s): 牧野峻也, 安尾信明, 関嶋政和
  • Organizer: 情報処理学会 第85回全国大会
• [Presentation] タンパク質のリガンド結合部位の特徴量化手法の改善に関する研究 (2023)
  • Author(s): 塩澤理紗, 安尾信明, 関嶋政和
  • Organizer: 情報処理学会 第85回全国大会
• [Presentation] パレート最適化MCTSを用いたde novo分子生成手法の開発 (2023)
  • Author(s): 鈴木敬将, 安尾信明, 関嶋政和
  • Organizer: 情報処理学会 第85回全国大会
• [Presentation] パレート最適化を用いた多目的最適なde novo分子生成 (2023)
  • Author(s): 鈴木 敬将, Ma Dian, 中村 彰悟, 安尾 信明, 関嶋 政和
  • Organizer: 日本薬学会第143年会
• [Presentation] Assessing transfer entropy from biochemical data (2022)
  • Author(s): Y. Kabashima
  • Organizer: Nobel Symposia: Predictability in Science in the Age of AI, STIAS
  • Int'l Joint Research / Invited
• [Presentation] Assessing transfer entropy from biochemical data (2022)
  • Author(s): Y. Kabashima
  • Organizer: DYNAMICS DAYS ASIA PACIFIC (DDAP12)
  • Int'l Joint Research / Invited
• [Presentation] EXPRESSION OF TRYPANOSOMAL ACETATE: SUCCINATE COA TRANSFERASE IS SUFFICIENT TO DEVELOP RESISTANCE TO THE ATP SYNTHASE INHIBITOR BEDAQUILINE IN MYCOBACTERIUM SMEGMATIS (2022)
  • Author(s): Bundutidi M. G, Ando Y., Matsuo Y., Nakatani Y., Kiel H., Cook G. M., Sakura T., Hamano S, Hirayama K. and Kita K., Inaoka D. K.
  • Organizer: Spring School “Trypanosomatid Metabolism” 10th Meeting GLYCONOV/ADIPOTRYP
  • Int'l Joint Research
• [Presentation] α,β-不飽和カルボン酸への直截的光1,4-付加および固相触媒の開発 (2022)
  • Author(s): 梅沢岬, 川瀨美咲, 小室拓海, 奥野義規, 佐藤康夫, 青木昭二, 鰐渕清史, 庄司満
  • Organizer: 第66回 日本薬学会関東支部大会
• [Presentation] エポキシドとβ-ラクトンの開環を伴う3成分連結反応に関する研究 (2022)
  • Author(s): 庄子頑鋼, 菊谷元, 岡田彩, 増井悠, 高橋孝志, 庄司満
  • Organizer: 第66回 日本薬学会関東支部大会
• [Presentation] 機械学習を用いた化合物の最適化と創薬への応用 (2022)
  • Author(s): 関嶋政和
  • Organizer: 日本薬学会第143年会
• [Presentation] In Silico and In Vitro Screening for Inhibitors of SARSCoV-2 Main Protease Avoiding Peptidyl Secondary Amides (2022)
  • Author(s): Kazuki Yamamoto, Nobuyuki Yasuo, Masakazu Sekijima
  • Organizer: CBI学会2022年大会
• [Presentation] Prediction of Protein Binding Region on RNA with Transformer and Attention Augmentation (2022)
  • Author(s): Takayuki Kimura, Nobuyuki Yasuo, Masakazu Sekijima
  • Organizer: CBI学会2022年大会
• [Presentation] Hit Identification for SARS-CoV-2 Main Protease Using Convolutional Neural Network (2022)
  • Author(s): Nobuyuki Yasuo, Hiroshi Yoda, Masakazu Sekijima
  • Organizer: CBI学会2022年大会
• [Presentation] Multi-Objective Molecular Optimization Using Monte Carlo Tree Search (2022)
  • Author(s): Suzuki Takamasa, Ma Dian, Nobuyuki Yasuo, Masakazu Sekijima
  • Organizer: CBI学会2022年大会
• [Presentation] An Enhanced Machine Learning Models for Predicting Retrosynthesis Accessibility (2022)
  • Author(s): Mami Ozawa, Nobuyuki Yasuo, Masakazu Sekijima
  • Organizer: CBI学会2022年大会
• [Presentation] Molecular Optimization by Graph Generative Model using Transformers (2022)
  • Author(s): Shunya Makino, Nobuyuki Yasuo, Masakazu Sekijima
  • Organizer: CBI学会2022年大会
• [Presentation] Prediction of Chemical Reaction Type with Hierarchical Graph Neural Networks (2022)
  • Author(s): Tatsuya Ishimoto, Nobuyuki Yasuo, Masakazu Sekijima
  • Organizer: CBI学会2022年大会
• [Presentation] 光酸化還元反応を用いるα,β-不飽和カルボン酸への 直截的１,4-付加および固相光触媒の開発 (2022)
  • Author(s): 梅沢岬, 川瀨美咲, 奥野義規, 佐藤康夫, 青木昭, 鰐渕清史, 庄司満
  • Organizer: 日本化学会 第102春季年会
• [Presentation] 可視光を用いるベンジル位の酸化的エーテル化に関する研究 (2022)
  • Author(s): 山口舞佳, 庄司満
  • Organizer: 日本化学会 第102春季年会
• [Presentation] 光酸化還元反応を用いたセサミン類の合成 (2022)
  • Author(s): 鰐渕清史, 梅沢岬, 池田航, 庄司満
  • Organizer: 日本化学会 第102春季年会
• [Presentation] 有機分子触媒を用いた可視光エステル化の開発 (2022)
  • Author(s): 栁澤菜穂, 山口舞佳, 庄司満
  • Organizer: 日本薬学会 第142年会
• [Presentation] L1正則化付き逆イジング問題の理論解析：統計力学的アプローチ (2022)
  • Author(s): Xiangming Meng, 小渕智之, 樺島祥介
  • Organizer: 日本物理学会第77回年次大会
• [Presentation] 線形制約下におけるSCAD最小化問題の解について (2022)
  • Author(s): 石井智, 高橋昂, 小渕智之, 坂田綾香, 樺島祥介
  • Organizer: 日本物理学会第77回年次大会
• [Presentation] 生化学反応データからの移動エントロピーの評価 (2022)
  • Author(s): 今泉拓也, 梅木伸久, 吉澤亮, 小渕智之, 佐甲靖志, 樺島祥介
  • Organizer: 日本物理学会第77回年次大会
• [Presentation] 機械学習を用いた蛋白質のリガンド結合部位の形状を考慮した化合物の生成手法の開発 (2022)
  • Author(s): 村田翔太朗，安尾信明，関嶋政和
  • Organizer: 情報処理学会 第84回全国大会
• [Presentation] 深層強化学習による任意の分子を出発点とした分子最適化手法の開発 (2022)
  • Author(s): 恵利川大樹，安尾信明，関嶋政和
  • Organizer: 情報処理学会 第84回全国大会
• [Presentation] In silico drug design by Molecular Generative Model and Docking (2022)
  • Author(s): Dian Ma, 安尾信明, 関嶋政和
  • Organizer: 情報処理学会 第69回バイオ研究発表会
• [Presentation] 機械学習によるタンパク質のアポ構造からホロ構造の予測手法の開発 (2022)
  • Author(s): 李 明曄, 安尾信明, 関嶋政和
  • Organizer: 情報処理学会 第69回バイオ研究発表会
• [Presentation] 任意の分子を出発点とするグラフベースの分子最適化手法の開発 (2022)
  • Author(s): 恵利川大樹, 安尾信明, 関嶋政和
  • Organizer: 情報処理学会 第69回バイオ研究発表会
• [Presentation] 機械学習による化合物の逆合成解析可能性予測手法の開発 (2022)
  • Author(s): 小澤真実, 安尾信明, 関嶋政和
  • Organizer: 情報処理学会 第69回バイオ研究発表会
• [Presentation] 光酸化還元反応を用いるα,β-不飽和カルボン酸への直截的1,4-付加およびアクリジン類縁体の触媒能の評価 (2021)
  • Author(s): 梅沢岬, 平濱俊哉, 庄司満
  • Organizer: 第65回日本薬学会関東支部大会
• [Presentation] ガウス型確率伝搬法による行列補完 (2021)
  • Author(s): 岡島光希, 樺島祥介
  • Organizer: 日本物理学会2021年秋季大会
• [Presentation] 個数制限のないナップザック問題の統計力学的解析 (2021)
  • Author(s): 中村優太, 高橋昂, 樺島祥介
  • Organizer: 日本物理学会2021年秋季大会
• [Presentation] 標本分散共分散行列の漸近固有値分布に関する統計力学的解析 (2021)
  • Author(s): 森田祐亮, 高橋昂, 樺島祥介
  • Organizer: 日本物理学会2021年秋季大会
• [Presentation] 新薬研究・開発における人工知能の適用と高度化 (2021)
  • Author(s): 関嶋政和
  • Organizer: 日本薬学会第141回年会
• [Presentation] 生薬を用いたクルーズトリパノソーマに対する新規抗原虫薬の探索研究 (2021)
  • Author(s): 田山雄基、水上修作、當銘一文、小松かつ子、稲岡健ダニエル、平山謙二
  • Organizer: 第90回日本寄生虫学会大会・第32回日本臨床寄生虫学会大会 合同大会
• [Presentation] COVID-19と将来の感染症に向き合うシミュレーションと機械学習基盤 (2020)
  • Author(s): 関嶋政和
  • Organizer: 第9回生命医薬情報学連合大会 (IIBMP2020)
• [Presentation] Generation of derivative for small organic compound via Monte Carlo Tree Search (2020)
  • Author(s): Daiki Erikawa, Nobuaki Yasuo and Masakazu Sekijima
  • Organizer: 第９回生命医薬情報学連合大会（IIBMP2020）
• [Presentation] Augmented Realityによる創薬のためのタンパク質・リガンド可視化システムの開発 (2020)
  • Author(s): 小山 敦史 , 川田 信吾 , 坂本 亘 , 安尾 信明 , 関嶋 政和
  • Organizer: 情報処理学会研究報告数理モデル化と問題解決（MPS）,2020-MPS-129(7),1-4 (2020-07-20)
• [Book] 革新的AI創薬 (2022)
  • Author(s): 小長谷 明彦監修（第３章第１節担当）
  • Total Pages: 390
  • Publisher: エヌ・ティー・エス
  • ISBN: 4860437888
• [Remarks] Mothra
  • URL: https://github.com/sekijima-lab/Mothra