岩田 浩明

最終更新日時: 2019/06/25 07:43:14

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氏名(漢字/フリガナ/アルファベット表記)
岩田 浩明/イワタ ヒロアキ/Iwata, Hiroaki
所属部署・職名(部局/所属/講座等/職名)
医学研究科/人間健康科学系専攻臨床看護学講座/特定助教
取得学位
学位名(日本語) 学位名(英語) 大学(日本語) 大学(英語) 取得区分
修士(情報科学) 北海道大学
博士(情報学) 京都大学
researchmap URL
https://researchmap.jp/iwata97
研究テーマ
(日本語)
人工知能を用いたビッグデータ解析や分子動力学シミュレーションによる創薬関連手法の開発
(英語)
Development of in silico drug discovery method using big data analysis with artificial intelligence and molecular dynamics simulation
研究概要
(日本語)
我々の研究の目的は、化合物構造から標的タンパク質・薬効・フェノタイプ等を予測する機械学習モデルを構築することである。任意の化学構造式を入力することによりその予測結果を出力するAIシステムの開発を目指す。また、標的タンパク質と薬剤候補分子のドッキング計算における結合様式の予測、バーチャルスクリーニングの高精度化を目指している。これらの技術開発により、新薬開発の成功確率の向上を実現する。
(英語)
The purpose of our research is to construct a machine learning model that predicts target proteins, efficacies, phenotypes, etc. from chemical structures. We aim to develop an AI system that outputs the prediction result by inputting an arbitrary chemical structural formula. In addition, we aim to predict binding modes of target proteins and drug candidate molecules by docking simulation and to improve the accuracy of virtual screening methods. These technological developments will improve the success rate of new drug development.
研究分野(キーワード)
キーワード(日本語) キーワード(英語)
ケモインフォマティクス chemoinformatics
バイオインフォマティクス bioinformatics
インシリコ創薬 In silico drug discovery
target protein 標的タンパク質
分子動力学シミュレーション molecular dynamics simulation
機械学習 machine learning
製剤 pharmaceutical formulation
論文
著者 著者(日本語) 著者(英語) タイトル タイトル(日本語) タイトル(英語) 書誌情報等 書誌情報等(日本語) 書誌情報等(英語) 出版年月 査読の有無 記述言語 掲載種別 公開
Kei Terayama, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno, Koji Tsuda Kei Terayama, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno, Koji Tsuda Kei Terayama, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno, Koji Tsuda Machine Learning Accelerates MD-based Binding-Pose Prediction between Ligands and Proteins Machine Learning Accelerates MD-based Binding-Pose Prediction between Ligands and Proteins Machine Learning Accelerates MD-based Binding-Pose Prediction between Ligands and Proteins Bioinformatics, 34, 5, 770-778 Bioinformatics, 34, 5, 770-778 Bioinformatics, 34, 5, 770-778 2018 英語 研究論文(学術雑誌) 公開
Mitsugu Araki*, Hiroaki Iwata* Biao Ma, Atsuto Fujita, Kei Terayama, Yukari Sagae, Fumie Ono, Koji Tsuda, Narutoshi Kamiya, Yasushi Okuno Mitsugu Araki*, Hiroaki Iwata* Biao Ma, Atsuto Fujita, Kei Terayama, Yukari Sagae, Fumie Ono, Koji Tsuda, Narutoshi Kamiya, Yasushi Okuno Mitsugu Araki*, Hiroaki Iwata* Biao Ma, Atsuto Fujita, Kei Terayama, Yukari Sagae, Fumie Ono, Koji Tsuda, Narutoshi Kamiya, Yasushi Okuno Improving the accuracy of protein-ligand binding mode prediction using a molecular dynamics-based pocket generation approach Improving the accuracy of protein-ligand binding mode prediction using a molecular dynamics-based pocket generation approach Improving the accuracy of protein-ligand binding mode prediction using a molecular dynamics-based pocket generation approach Journal of Computational Chemistry, 39, 2679-2689 Journal of Computational Chemistry, 39, 2679-2689 Journal of Computational Chemistry, 39, 2679-2689 2018 英語 研究論文(学術雑誌) 公開
Michio Iwata, Ryusuke Sawada, Hiroaki Iwata, Masaaki Kotera, Yoshihiro Yamanishi Michio Iwata, Ryusuke Sawada, Hiroaki Iwata, Masaaki Kotera, Yoshihiro Yamanishi Michio Iwata, Ryusuke Sawada, Hiroaki Iwata, Masaaki Kotera, Yoshihiro Yamanishi Elucidating the modes of action for bioactive compounds in a cell-specific manner by large-scale chemically-induced transcriptomics Elucidating the modes of action for bioactive compounds in a cell-specific manner by large-scale chemically-induced transcriptomics Elucidating the modes of action for bioactive compounds in a cell-specific manner by large-scale chemically-induced transcriptomics Scientific Reports, 7 Scientific Reports, 7 Scientific Reports, 7 2017 英語 研究論文(学術雑誌) 公開
Masatoshi Hamanaka, Kei Taneishi, Hiroaki Iwata, Jun Ye, Jianguo Pei, Jinlong Hou, Yasushi Okuno Masatoshi Hamanaka, Kei Taneishi, Hiroaki Iwata, Jun Ye, Jianguo Pei, Jinlong Hou, Yasushi Okuno Masatoshi Hamanaka, Kei Taneishi, Hiroaki Iwata, Jun Ye, Jianguo Pei, Jinlong Hou, Yasushi Okuno CGBVS‐DNN: Prediction of Compound‐protein Interactions Based on Deep Learning CGBVS‐DNN: Prediction of Compound‐protein Interactions Based on Deep Learning CGBVS‐DNN: Prediction of Compound‐protein Interactions Based on Deep Learning Molecular Informatics, 36, 1-2 Molecular Informatics, 36, 1-2 Molecular Informatics, 36, 1-2 2017 英語 研究論文(学術雑誌) 公開
Hiroaki Iwata, Ryusuke Sawada, Sayaka Mizutani, Yoshihiro Yamanishi Hiroaki Iwata, Ryusuke Sawada, Sayaka Mizutani, Yoshihiro Yamanishi Hiroaki Iwata, Ryusuke Sawada, Sayaka Mizutani, Yoshihiro Yamanishi Systematic Drug Repositioning for a Wide Range of Diseases with Integrative Analyses of Phenotypic and Molecular Data Systematic Drug Repositioning for a Wide Range of Diseases with Integrative Analyses of Phenotypic and Molecular Data Systematic Drug Repositioning for a Wide Range of Diseases with Integrative Analyses of Phenotypic and Molecular Data Journal of chemical information and modeling, 55, 2, 446-459 Journal of chemical information and modeling, 55, 2, 446-459 Journal of chemical information and modeling, 55, 2, 446-459 2015 英語 研究論文(学術雑誌) 公開
Hiroaki Iwata, Ryusuke Sawada, Sayaka Mizutani, Masaaki Kotera, Yoshihiro Yamanishi Hiroaki Iwata, Ryusuke Sawada, Sayaka Mizutani, Masaaki Kotera, Yoshihiro Yamanishi Hiroaki Iwata, Ryusuke Sawada, Sayaka Mizutani, Masaaki Kotera, Yoshihiro Yamanishi Large-Scale Prediction of Beneficial Drug Combinations Using Drug Efficacy and Target Profiles Large-Scale Prediction of Beneficial Drug Combinations Using Drug Efficacy and Target Profiles Large-Scale Prediction of Beneficial Drug Combinations Using Drug Efficacy and Target Profiles Journal of chemical information and modeling, 55, 12, 2705-2716 Journal of chemical information and modeling, 55, 12, 2705-2716 Journal of chemical information and modeling, 55, 12, 2705-2716 2015 英語 研究論文(学術雑誌) 公開
Ryusuke Sawada, Hiroaki Iwata, Sayaka Mizutani, Yoshihiro Yamanishi Ryusuke Sawada, Hiroaki Iwata, Sayaka Mizutani, Yoshihiro Yamanishi Ryusuke Sawada, Hiroaki Iwata, Sayaka Mizutani, Yoshihiro Yamanishi Target-based drug repositioning using large-scale chemical-protein interactome data Target-based drug repositioning using large-scale chemical-protein interactome data Target-based drug repositioning using large-scale chemical-protein interactome data Journal of chemical information and modeling, 55, 12, 2717-2730 Journal of chemical information and modeling, 55, 12, 2717-2730 Journal of chemical information and modeling, 55, 12, 2717-2730 2015 英語 研究論文(学術雑誌) 公開
Kazuhiro Sakamaki, Naoyuki Iwabe, Hiroaki Iwata, Kenichiro Imai, Chiyo Takagi, Kumiko Chiba, Chisa Shukunami, Kentaro Tomii, Naoto Ueno Kazuhiro Sakamaki, Naoyuki Iwabe, Hiroaki Iwata, Kenichiro Imai, Chiyo Takagi, Kumiko Chiba, Chisa Shukunami, Kentaro Tomii, Naoto Ueno Kazuhiro Sakamaki, Naoyuki Iwabe, Hiroaki Iwata, Kenichiro Imai, Chiyo Takagi, Kumiko Chiba, Chisa Shukunami, Kentaro Tomii, Naoto Ueno Conservation of structure and Function in vertebrate c-FLIP proteins despite rapid evolutionary change Conservation of structure and Function in vertebrate c-FLIP proteins despite rapid evolutionary change Conservation of structure and Function in vertebrate c-FLIP proteins despite rapid evolutionary change Biochemistry and Biophysics Reports, 3, 175-189 Biochemistry and Biophysics Reports, 3, 175-189 Biochemistry and Biophysics Reports, 3, 175-189 2015 英語 研究論文(学術雑誌) 公開
Kazuhiro Sakamaki, Kouhei Shimizu, Hiroaki Iwata, Kenichiro Imai, Yutaka Satou, Noriko Funayama, Masami Nozaki, Mamiko Yajima, Osamu Nishimura, Mayura Higuchi, Kumiko Chiba, Michi Yoshimoto, Haruna Kimura, Andrew Y. Gracey, Takashi Shimizu, Kentaro Tomii, Osamu Gotoh, Koji Akasaka, Tatsuya Sawasaki, David J. Miller Kazuhiro Sakamaki, Kouhei Shimizu, Hiroaki Iwata, Kenichiro Imai, Yutaka Satou, Noriko Funayama, Masami Nozaki, Mamiko Yajima, Osamu Nishimura, Mayura Higuchi, Kumiko Chiba, Michi Yoshimoto, Haruna Kimura, Andrew Y. Gracey, Takashi Shimizu, Kentaro Tomii, Osamu Gotoh, Koji Akasaka, Tatsuya Sawasaki, David J. Miller Kazuhiro Sakamaki, Kouhei Shimizu, Hiroaki Iwata, Kenichiro Imai, Yutaka Satou, Noriko Funayama, Masami Nozaki, Mamiko Yajima, Osamu Nishimura, Mayura Higuchi, Kumiko Chiba, Michi Yoshimoto, Haruna Kimura, Andrew Y. Gracey, Takashi Shimizu, Kentaro Tomii, Osamu Gotoh, Koji Akasaka, Tatsuya Sawasaki, David J. Miller The apoptotic initiator caspase-8: its functional ubiquity and genetic diversity during animal evolution The apoptotic initiator caspase-8: its functional ubiquity and genetic diversity during animal evolution The apoptotic initiator caspase-8: its functional ubiquity and genetic diversity during animal evolution Molecular Biology and Evolution Molecular Biology and Evolution Molecular Biology and Evolution 2014 英語 研究論文(学術雑誌) 公開
Hiroaki Iwata*, Sayaka Mizutani*, Yasuo Tabei, Masaaki Kotera, Susumu Goto, Yoshihiro Yamanishi Hiroaki Iwata*, Sayaka Mizutani*, Yasuo Tabei, Masaaki Kotera, Susumu Goto, Yoshihiro Yamanishi Hiroaki Iwata*, Sayaka Mizutani*, Yasuo Tabei, Masaaki Kotera, Susumu Goto, Yoshihiro Yamanishi Inferring protein domains associated with drug side effects based on drug-target interaction network Inferring protein domains associated with drug side effects based on drug-target interaction network Inferring protein domains associated with drug side effects based on drug-target interaction network BMC Systems Biology, 7.Suppl 6 BMC Systems Biology, 7.Suppl 6 BMC Systems Biology, 7.Suppl 6 2013 英語 研究論文(学術雑誌) 公開
Hiroaki Iwata, Osamu Gotoh Hiroaki Iwata, Osamu Gotoh Hiroaki Iwata, Osamu Gotoh Benchmarking spliced alignment programs including Spaln2, an extended version of Spaln that incorporates additional species-specific features Benchmarking spliced alignment programs including Spaln2, an extended version of Spaln that incorporates additional species-specific features Benchmarking spliced alignment programs including Spaln2, an extended version of Spaln that incorporates additional species-specific features Nucleic Acids Research, 40, 20 Nucleic Acids Research, 40, 20 Nucleic Acids Research, 40, 20 2012 英語 研究論文(学術雑誌) 公開
Hiroaki Iwata, Osamu Gotoh Hiroaki Iwata, Osamu Gotoh Hiroaki Iwata, Osamu Gotoh Comparative analysis of information contents relevant to recognition of introns in many species Comparative analysis of information contents relevant to recognition of introns in many species Comparative analysis of information contents relevant to recognition of introns in many species BMC Genomics, 12, 45 BMC Genomics, 12, 45 BMC Genomics, 12, 45 2011 英語 研究論文(学術雑誌) 公開

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タイトル言語:
講演・口頭発表等
タイトル タイトル(日本語) タイトル(英語) 会議名 会議名(日本語) 会議名(英語) 主催者 主催者(日本語) 主催者(英語) 開催年月日 記述言語 会議種別 公開
Perfomance Evaluation of Compound-protein Interaction Prediction using Graph Convolutional Network Perfomance Evaluation of Compound-protein Interaction Prediction using Graph Convolutional Network Perfomance Evaluation of Compound-protein Interaction Prediction using Graph Convolutional Network 情報計算化学生物学会2018年大会(CBI 2018) 情報計算化学生物学会2018年大会(CBI 2018) 2018/10 日本語 口頭発表(一般) 公開
化合物-タンパク質-フェノタイプの多階層モデルによる標的タンパク質予測[招待あり] 化合物-タンパク質-フェノタイプの多階層モデルによる標的タンパク質予測 [招待あり] 第39回ケモインフォマティクス討論会 第39回ケモインフォマティクス討論会 2016/09 日本語 口頭発表(招待・特別) 公開
タイトル言語:
書籍等出版物
著者 著者(日本語) 著者(英語) タイトル タイトル(日本語) タイトル(英語) 出版社 出版社(日本語) 出版社(英語) 出版年月 記述言語 担当区分 公開
岩田浩明, 小島諒介, 玉田嘉紀 岩田浩明, 小島諒介, 玉田嘉紀 創薬とIT 創薬とIT ニューサイエンス社 ニューサイエンス社 2019/05 共著 公開
タイトル言語:
外部資金:競争的資金・科学研究費補助金
種別 代表/分担 テーマ(日本語) テーマ(英語) 期間
新学術領域研究(研究領域提案型) 代表 最適化アルゴリズムを用いたドラッガブルポケット構造の高速探索手法の開発 2018/04/01〜2020/03/31