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Works (31)

Constructing a graph neural network-based artificial intelligence model to predict drug-induced phospholipidosis potential

Fundamental Toxicological Sciences
2024 | Journal article
Part of ISSN: 2189-115X
Contributors: Yoshinobu Igarashi; Aki Hasegawa; Shigeyuki Matsumoto; Hiroaki Iwata; Ryosuke Kojima; Yasushi Okuno; Hiroshi Yamada
Source: Self-asserted source
Hiroaki Iwata

Developing a GNN-based AI model to predict mitochondrial toxicity using the bagging method

The Journal of Toxicological Sciences
2024 | Journal article
Part of ISSN: 0388-1350
Part of ISSN: 1880-3989
Contributors: Yoshinobu Igarashi; Ryosuke Kojima; Shigeyuki Matsumoto; Hiroaki Iwata; Yasushi Okuno; Hiroshi Yamada
Source: Self-asserted source
Hiroaki Iwata

Transforming drug discovery: the impact of AI and molecular simulation on R&D efficiency

Bioanalysis
2024-12-16 | Journal article
Contributors: Hiroaki Iwata
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Accelerating virtual patient generation with a Bayesian optimization and machine learning surrogate model

CPT: Pharmacometrics & Systems Pharmacology
2024-12-04 | Journal article
Contributors: Hiroaki Iwata; Ryuta Saito
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Feature extraction of particle morphologies of pharmaceutical excipients from scanning electron microscope images using convolutional neural networks

International Journal of Pharmaceutics
2024-03 | Journal article
Contributors: Hiroaki Iwata; Yoshihiro Hayashi; Takuto Koyama; Aki Hasegawa; Kosuke Ohgi; Ippei Kobayashi; Yasushi Okuno
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VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree Search

Journal of Chemical Information and Modeling
2023-12-11 | Journal article
Contributors: Hiroaki Iwata; Taichi Nakai; Takuto Koyama; Shigeyuki Matsumoto; Ryosuke Kojima; Yasushi Okuno
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Improving Compound–Protein Interaction Prediction by Self-Training with Augmenting Negative Samples

Journal of Chemical Information and Modeling
2023-08-14 | Journal article
Contributors: Takuto Koyama; Shigeyuki Matsumoto; Hiroaki Iwata; Ryosuke Kojima; Yasushi Okuno
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Application of <i>in Silico</i> Technologies for Drug Target Discovery and Pharmacokinetic Analysis

Chemical and Pharmaceutical Bulletin
2023-06-01 | Journal article
Part of ISSN: 0009-2363
Part of ISSN: 1347-5223
Contributors: Hiroaki Iwata
Source: Self-asserted source
Hiroaki Iwata

Classification of scanning electron microscope images of pharmaceutical excipients using deep convolutional neural networks with transfer learning

International Journal of Pharmaceutics: X
2022-12 | Journal article
Part of ISSN: 2590-1567
Contributors: Hiroaki Iwata; Yoshihiro Hayashi; Aki Hasegawa; Kei Terayama; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

Predicting Total Drug Clearance and Volumes of Distribution Using the Machine Learning-Mediated Multimodal Method through the Imputation of Various Nonclinical Data

Journal of Chemical Information and Modeling
2022-09-12 | Journal article
Contributors: Hiroaki Iwata; Tatsuru Matsuo; Hideaki Mamada; Takahisa Motomura; Mayumi Matsushita; Takeshi Fujiwara; Kazuya Maeda; Koichi Handa
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AIM in Pharmacology and Drug Discovery

Artificial Intelligence in Medicine
2021 | Book chapter
Part of ISBN: 9783030580803
Part of ISBN: 9783030580803
Contributors: Hiroaki Iwata; Ryosuke Kojima; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

Structure-Based de Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Journal of Chemical Information and Modeling
2021-07-26 | Journal article
Contributors: Biao Ma; Kei Terayama; Shigeyuki Matsumoto; Yuta Isaka; Yoko Sasakura; Hiroaki Iwata; Mitsugu Araki; Yasushi Okuno
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Prediction of Total Drug Clearance in Humans Using Animal Data: Proposal of a Multimodal Learning Method Based on Deep Learning

Journal of Pharmaceutical Sciences
2021-04 | Journal article
Part of ISSN: 0022-3549
Contributors: Hiroaki Iwata; Tatsuru Matsuo; Hideaki Mamada; Takahisa Motomura; Mayumi Matsushita; Takeshi Fujiwara; Maeda Kazuya; Koichi Handa
Source: Self-asserted source
Hiroaki Iwata

Discovery of natural TRPA1 activators through pharmacophore-based virtual screening and a biological assay

Bioorganic & Medicinal Chemistry Letters
2021-01 | Journal article
Contributors: Hiroaki Iwata; Naoto Kanda; Mitsugu Araki; Yukari Sagae; Katsuyoshi Masuda; Yasushi Okuno
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kGCN: a graph-based deep learning framework for chemical structures

Journal of Cheminformatics
2020-12 | Journal article
Part of ISSN: 1758-2946
Contributors: Ryosuke Kojima; Shoichi Ishida; Masateru Ohta; Hiroaki Iwata; Teruki Honma; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

Hydrophobic interactions at subsite S1′ of human dipeptidyl peptidase IV contribute significantly to the inhibitory effect of tripeptides

Heliyon
2020-06 | Journal article
Part of ISSN: 2405-8440
Contributors: Mitsugu Araki; Norimasa Kanegawa; Hiroaki Iwata; Yukari Sagae; Keisuke Ito; Katsuyoshi Masuda; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

Identification of a new class of non-electrophilic TRPA1 agonists by a structure-based virtual screening approach

Bioorganic & Medicinal Chemistry Letters
2020-06 | Journal article
Part of ISSN: 0960-894X
Contributors: Mitsugu Araki; Naoto Kanda; Hiroaki Iwata; Yukari Sagae; Katsuyoshi Masuda; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

A novel orexin antagonist from a natural plant was discovered using zebrafish behavioural analysis

European Review for Medical and Pharmacological Sciences
2020-05 | Journal article
Contributors: M. Yamanaka; H. Iwata; K. Masuda; M. Araki; Y. Okuno; M. Okamura; J. Koiwa; T. Tanaka
Source: Self-asserted source
Hiroaki Iwata
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An <i>in silico</i> Approach for Integrating Phenotypic and Target‐based Approaches in Drug Discovery

Molecular Informatics
2020-01 | Journal article
Part of ISSN: 1868-1743
Part of ISSN: 1868-1751
Contributors: Hiroaki Iwata; Ryosuke Kojima; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

Improving the Accuracy of Protein‐Ligand Binding Mode Prediction Using a Molecular Dynamics‐Based Pocket Generation Approach

Journal of Computational Chemistry
2018-12-15 | Journal article
Part of ISSN: 0192-8651
Part of ISSN: 1096-987X
Contributors: Mitsugu Araki; Hiroaki Iwata; Biao Ma; Atsuto Fujita; Kei Terayama; Yukari Sagae; Fumie Ono; Koji Tsuda; Narutoshi Kamiya; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

Machine learning accelerates MD-based binding pose prediction between ligands and proteins

Bioinformatics
2018-03-01 | Journal article
Part of ISSN: 1367-4803
Part of ISSN: 1367-4811
Contributors: Kei Terayama; Hiroaki Iwata; Mitsugu Araki; Yasushi Okuno; Koji Tsuda
Source: Self-asserted source
Hiroaki Iwata

CGBVS‐DNN: Prediction of Compound‐protein Interactions Based on Deep Learning

Molecular Informatics
2017-01 | Journal article
Part of ISSN: 1868-1743
Part of ISSN: 1868-1751
Contributors: Masatoshi Hamanaka; Kei Taneishi; Hiroaki Iwata; Jun Ye; Jianguo Pei; Jinlong Hou; Yasushi Okuno
Source: Self-asserted source
Hiroaki Iwata

Elucidating the modes of action for bioactive compounds in a cell-specific manner by large-scale chemically-induced transcriptomics

Scientific Reports
2017-01-10 | Journal article
Part of ISSN: 2045-2322
Contributors: Michio Iwata; Ryusuke Sawada; Hiroaki Iwata; Masaaki Kotera; Yoshihiro Yamanishi
Source: Self-asserted source
Hiroaki Iwata

Large-Scale Prediction of Beneficial Drug Combinations Using Drug Efficacy and Target Profiles

Journal of Chemical Information and Modeling
2015-12-28 | Journal article
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Contributors: Hiroaki Iwata; Ryusuke Sawada; Sayaka Mizutani; Masaaki Kotera; Yoshihiro Yamanishi
Source: Self-asserted source
Hiroaki Iwata

Target-Based Drug Repositioning Using Large-Scale Chemical–Protein Interactome Data

Journal of Chemical Information and Modeling
2015-12-28 | Journal article
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Contributors: Ryusuke Sawada; Hiroaki Iwata; Sayaka Mizutani; Yoshihiro Yamanishi
Source: Self-asserted source
Hiroaki Iwata

Conservation of structure and function in vertebrate c-FLIP proteins despite rapid evolutionary change

Biochemistry and Biophysics Reports
2015-09 | Journal article
Part of ISSN: 2405-5808
Contributors: Kazuhiro Sakamaki; Naoyuki Iwabe; Hiroaki Iwata; Kenichiro Imai; Chiyo Takagi; Kumiko Chiba; Chisa Shukunami; Kentaro Tomii; Naoto Ueno
Source: Self-asserted source
Hiroaki Iwata

Systematic Drug Repositioning for a Wide Range of Diseases with Integrative Analyses of Phenotypic and Molecular Data

Journal of Chemical Information and Modeling
2015-02-23 | Journal article
Part of ISSN: 1549-9596
Part of ISSN: 1549-960X
Contributors: Hiroaki Iwata; Ryusuke Sawada; Sayaka Mizutani; Yoshihiro Yamanishi
Source: Self-asserted source
Hiroaki Iwata

The Apoptotic Initiator Caspase-8: Its Functional Ubiquity and Genetic Diversity during Animal Evolution

Molecular Biology and Evolution
2014-12 | Journal article
Part of ISSN: 1537-1719
Part of ISSN: 0737-4038
Contributors: Kazuhiro Sakamaki; Kouhei Shimizu; Hiroaki Iwata; Kenichiro Imai; Yutaka Satou; Noriko Funayama; Masami Nozaki; Mamiko Yajima; Osamu Nishimura; Mayura Higuchi et al.
Source: Self-asserted source
Hiroaki Iwata

Inferring protein domains associated with drug side effects based on drug-target interaction network

BMC Systems Biology
2013-12 | Journal article
Part of ISSN: 1752-0509
Contributors: Hiroaki Iwata; Sayaka Mizutani; Yasuo Tabei; Masaaki Kotera; Susumu Goto; Yoshihiro Yamanishi
Source: Self-asserted source
Hiroaki Iwata

Benchmarking spliced alignment programs including Spaln2, an extended version of Spaln that incorporates additional species-specific features

Nucleic Acids Research
2012-11-01 | Journal article
Part of ISSN: 1362-4962
Part of ISSN: 0305-1048
Contributors: Hiroaki Iwata; Osamu Gotoh
Source: Self-asserted source
Hiroaki Iwata

Comparative analysis of information contents relevant to recognition of introns in many species

BMC Genomics
2011-12 | Journal article
Part of ISSN: 1471-2164
Contributors: Hiroaki Iwata; Osamu Gotoh
Source: Self-asserted source
Hiroaki Iwata

Peer review (47 reviews for 19 publications/grants)

Review activity for Biochemical and biophysical research communications. (1)
Review activity for Biotechnology advances. (1)
Review activity for Computational and Structural Biotechnology Journal (2)
Review activity for Computational toxicology. (2)
Review activity for Computers in biology and medicine. (13)
Review activity for European journal of drug metabolism and pharmacokinetics. (1)
Review activity for European journal of medicinal chemistry. (1)
Review activity for European journal of pharmacology. (1)
Review activity for Expert systems with applications. (4)
Review activity for Heliyon. (2)
Review activity for Interdisciplinary sciences: computational life sciences. (3)
Review activity for International journal of pharmaceutics (1)
Review activity for Journal of Advanced Research (5)
Review activity for Journal of chemical information and modeling. (4)
Review activity for Journal of translational medicine. (1)
Review activity for Molecular pharmaceutics. (2)
Review activity for Nature communications (1)
Review activity for Next research. (1)
Review activity for npj digital medicine. (1)