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Developing a GNN-based AI model to predict mitochondrial toxicity using the bagging method , Igarashi Y, Kojima R, Matsumoto S, Iwata H, Okuno Y, Yamada H , The Journal of Toxicological Sciences , 2024.03 , There is Review , The Multiple Authorship , English
Feature extraction of particle morphologies of pharmaceutical excipients from scanning electron microscope images using convolutional neural networks , Iwata H, Hayashi Y, Koyama T, Hasegawa A, Ohgi K, Kobayashi I, Okuno Y , International Journal of Pharmaceutics , 2024.02 , There is Review , The Multiple Authorship , English
VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search , Hiroaki Iwata, Taichi Nakai, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yasushi Okuno , Journal of chemical information and modeling , 2023.11 , There is Review , The Multiple Authorship , English
Improving Compound-Protein Interaction Prediction by Self-Training with Augmenting Negative Samples , Koyama T, Matsumoto S, Iwata H, Kojima R, Okuno Y , Journal of chemical information and modeling , 2023.07 , There is Review , The Multiple Authorship , English
Classification of scanning electron microscope images of pharmaceutical excipients using deep convolutional neural networks with transfer learning , Iwata H, Hayashi Y, Hasegawa A, Terayama K, Okuno Y , International Journal of Pharmaceutics: X , 2022.10 , There is Review , The Multiple Authorship , English
Predicting total drug clearance and volumes of distribution using the machine learning mediated multimodal method through the imputation of various non-clinical data , Iwata H, Matsuo T, Mamada H, Motomura T, Matsushita M, Fujiwara T, Maeda K, Handa K , Journal of chemical information and modeling , 2022.08 , There is Review , The Multiple Authorship , English
Structure-based de novo molecular generator combined with artificial intelligence and docking simulations , Ma B, Terayama K, Matsumoto S, Isaka Y, Sasakura Y, Iwata H, Araki M, Okuno Y , Journal of chemical information and modeling , 2021.07 , There is Review , The Multiple Authorship , English
Prediction of Total Drug Clearance in Humans Using Animal Data: Proposal of a Multimodal Learning Method Based on Deep Learning , Iwata H, Matsuo T, Mamada H, Motomura T, Matsushita M, Fujiwara T, Maeda K, Handa K , Journal of Pharmaceutical Sciences , 2021.03 , There is Review , The Multiple Authorship , English
Discovery of Natural TRPA1 Activators through Pharmacophore-based Virtual Screening and a Biological Assay , Iwata H, Kanda N, Araki M, Sagae Y, Masuda K, Okuno Y , Bioorganic & Medicinal Chemistry Letters , 2020.10 , There is Review , The Multiple Authorship , English
An in silico approach for integrating phenotypic and target-based approaches in drug discovery , Iwata H, Kojima R, Okuno Y , Molecular Informatics , 2020.10 , There is Review , The Multiple Authorship , English
Novel Orexin Antagonist from a Natural Plant was Discovered using Zebrafish Behavioural Analysis , Yamanaka M, Iwata H, Masuda K, Araki M, Okuno Y, Okamura M, Koiwa J, Tanaka T , European Review for Medical and Pharmacological Sciences , 2020.05 , There is Review , The Multiple Authorship , English
Identification of a new class of non-electrophilic TRPA1 agonists by a structure-based virtual screening approach , Araki M, Kanda N, Iwata H, Sagae Y, Masuda K, Okuno Y , Bioorganic & Medicinal Chemistry Letters , 2020.04 , There is Review , The Multiple Authorship , English
kGCN: a graph convolutional network framework for chemical structures , Kojima R, Ishida S, Ohta M, Iwata H, Honma T, Okuno Y , Cheminformatics , 2020.03 , There is Review , The Multiple Authorship , English
Hydrophobic interactions at subsite S1' of human dipeptidyl peptidase IV contribute significantly to the inhibitory effect of tripeptides , Araki M, Kanegawa N, Iwata H, Sagae Y, Ito K, Masuda K, Okuno Y , Heliyon , 2020 , There is Review , The Multiple Authorship , English
Improving the accuracy of protein-ligand binding mode prediction using a molecular dynamics-based pocket generation approach , Araki M, Iwata H, Ma B, Fujita A, Terayama K, Sagae Y, Ono F, Tsuda K, Kamiya N, Okuno Y , Journal of Computational Chemistry , 2018.12 , There is Review , The Multiple Authorship , English
Machine Learning Accelerates MD-based Binding-Pose Prediction between Ligands and Proteins , Terayama K, Iwata H, Araki M, Okuno Y, Tsuda K , Bioinformatics , 2018.10 , There is Review , The Multiple Authorship , English
CGBVS-DNN: Prediction of Compound-protein Interactions Based on Deep Learning , Hamanaka M, Taneishi K, Iwata H, Ye J, Pei J, Hou J, Okuno Y , Molecular Informatics , 2017.08 , There is Review , The Multiple Authorship , English
Elucidating the modes of action for bioactive compounds in a cell-specific manner by large-scale chemically-induced transcriptomics , Iwata M, Sawada R, Iwata H, Kotera M, Yamanishi Y , Scientific Reports , 2017.01 , There is Review , The Multiple Authorship , English
Large-Scale Prediction of Beneficial Drug Combinations Using Drug Efficacy and Target Profiles , Iwata H, Sawada R, Mizutani S, Kotera M, Yamanishi Y , Journal of chemical information and modeling , 2015.12 , There is Review , The Multiple Authorship , English
Target-based drug repositioning using large-scale chemical-protein interactome data , Sawada R, Iwata H, Mizutani S, Yamanishi Y , Journal of chemical information and modeling , 2015.11 , There is Review , The Multiple Authorship , English