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kGCN: a graph-based deep learning framework for chemical structures

Journal of cheminformatics, 2020-05, Vol.12 (1), p.32-32, Article 32

2020

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Comprehensive 3D‐RISM analysis of the hydration of small molecule binding sites in ligand‐free protein structures

Journal of computational chemistry, 2020-10, Vol.41 (28), p.2406-2419

2020

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gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins

Journal of chemical information and modeling, 2022-09, Vol.62 (18), p.4460-4473

2022

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Effect of Water Molecules on the Activating S810L Mutation of the Mineralocorticoid Receptor

Journal of chemical information and modeling, 2021-07, Vol.61 (7), p.3583-3592

2021

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Author Correction: Structure-based design and discovery of novel anti-tissue factor antibodies with cooperative double-point mutations, using interaction analysis

Scientific reports, 2021-09, Vol.11 (1), p.18153-18153, Article 18153

2021

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Machine learning to estimate the local quality of protein crystal structures

Scientific reports, 2021-12, Vol.11 (1), p.23599-23599, Article 23599

2021

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Structure-based design and discovery of novel anti-tissue factor antibodies with cooperative double-point mutations, using interaction analysis

Scientific reports, 2020-10, Vol.10 (1), p.17590-17590, Article 17590

2020

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AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data

Journal of cheminformatics, 2023-12, Vol.15 (1), p.120-120, Article 120

2023

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Monte Carlo Simulations on Atropisomerism of Thienotriazolodiazepines Applicable to Slow Transition Phenomena Using Potential Energy Surfaces by ab initio Molecular Orbital Calculations

Chemical and Pharmaceutical Bulletin, 2014/03/01, Vol.62(3), pp.229-237

2014

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Conformational Selectivity of ITK Inhibitors: Insights from Molecular Dynamics Simulations

Journal of chemical information and modeling, 2023-12, Vol.63 (24), p.7860-7872

2023

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Effects of fluorines on nonsecosteroidal vitamin D receptor agonists

Bioorganic & medicinal chemistry, 2013-02, Vol.21 (3), p.712-721

2013

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Structure-Based Drug Design: A Key Technology for Drug Discovery in the Pharmaceutical Industry

Journal of cardiac failure, 2015-10, Vol.21 (10), p.S160-S160

Ohta, Masateru

2015

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A series of nonsecosteroidal vitamin D receptor agonists for osteoporosis therapy

Bioorganic & medicinal chemistry, 2013-04, Vol.21 (7), p.1823-1833

2013

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Comprehensive 3D-RISM Analysis of the Hydration of Small Molecule Binding Sites in Ligand-Free Protein Structures

Biophysical journal, 2021-02, Vol.120 (3), p.83a-83a

2021

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Discovery of an Orally-Active Nonsteroidal Androgen Receptor Pure Antagonist and the Structure–Activity Relationships of Its Derivatives

Chemical and Pharmaceutical Bulletin, 2008/11/01, Vol.56(11), pp.1555-1561

2008

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Development of a deep-learning model for predicting the hydration structures around proteins

Biophysical journal, 2022-02, Vol.121 (3), p.133a-133a

2022

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Pertuzumab in Combination with Trastuzumab Shows Significantly Enhanced Antitumor Activity in HER2-Positive Human Gastric Cancer Xenograft Models

Clinical cancer research, 2011-08, Vol.17 (15), p.5060-5070

2011

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Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Journal of chemical information and modeling, 2022-11, Vol.62 (22), p.5351-5360

2022

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Design and Synthesis of Peptidomimetic Factor VIIa Inhibitors

Chemical and Pharmaceutical Bulletin, 2010/01/01, Vol.58(1), pp.38-44

2010

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High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning

Journal of chemical information and modeling, 2020-07, Vol.60 (7), p.3361-3368

2020

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Factor VIIa inhibitors: Target hopping in the serine protease family using X-ray structure determination

Bioorganic & medicinal chemistry, 2008-08, Vol.18 (16), p.4533-4537

2008

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Synthesis and Biological Evaluations of Novel Human Parathyroid Hormone 1 Receptor (hPTHR1) Agonists Bearing Bicyclic Aromatic Moiety

ChemMedChem, 2024-03, Vol.19 (5), p.e202300589-n/a

2024

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Structure-based screening combined with computational and biochemical analyses identified the inhibitor targeting the binding of DNA Ligase 1 to UHRF1

Bioorganic & medicinal chemistry, 2021-12, Vol.52, p.116500-116500, Article 116500

2021

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Lead Optimization and Avoidance of Reactive Metabolite Leading to PCO371, a Potent, Selective, and Orally Available Human Parathyroid Hormone Receptor 1 (hPTHR1) Agonist

Journal of medicinal chemistry, 2020-05, Vol.63 (10), p.5089-5099

2020

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Conformation−Function Relationship of Vitamin D: Conformational Analysis Predicts Potential Side-Chain Structure

Journal of medicinal chemistry, 1998-04, Vol.41 (9), p.1467-1475

1998

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kGCN: a graph-based deep learning framework for chemical structures

Comprehensive 3D‐RISM analysis of the hydration of small molecule binding sites in ligand‐free protein structures

gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins

Effect of Water Molecules on the Activating S810L Mutation of the Mineralocorticoid Receptor

Author Correction: Structure-based design and discovery of novel anti-tissue factor antibodies with cooperative double-point mutations, using interaction analysis

Machine learning to estimate the local quality of protein crystal structures

Structure-based design and discovery of novel anti-tissue factor antibodies with cooperative double-point mutations, using interaction analysis

AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data

Monte Carlo Simulations on Atropisomerism of Thienotriazolodiazepines Applicable to Slow Transition Phenomena Using Potential Energy Surfaces by ab initio Molecular Orbital Calculations

Conformational Selectivity of ITK Inhibitors: Insights from Molecular Dynamics Simulations

Effects of fluorines on nonsecosteroidal vitamin D receptor agonists

Structure-Based Drug Design: A Key Technology for Drug Discovery in the Pharmaceutical Industry

A series of nonsecosteroidal vitamin D receptor agonists for osteoporosis therapy

Comprehensive 3D-RISM Analysis of the Hydration of Small Molecule Binding Sites in Ligand-Free Protein Structures

Discovery of an Orally-Active Nonsteroidal Androgen Receptor Pure Antagonist and the Structure–Activity Relationships of Its Derivatives

Development of a deep-learning model for predicting the hydration structures around proteins

Pertuzumab in Combination with Trastuzumab Shows Significantly Enhanced Antitumor Activity in HER2-Positive Human Gastric Cancer Xenograft Models

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Design and Synthesis of Peptidomimetic Factor VIIa Inhibitors

High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning

Factor VIIa inhibitors: Target hopping in the serine protease family using X-ray structure determination

Synthesis and Biological Evaluations of Novel Human Parathyroid Hormone 1 Receptor (hPTHR1) Agonists Bearing Bicyclic Aromatic Moiety

Structure-based screening combined with computational and biochemical analyses identified the inhibitor targeting the binding of DNA Ligase 1 to UHRF1

Lead Optimization and Avoidance of Reactive Metabolite Leading to PCO371, a Potent, Selective, and Orally Available Human Parathyroid Hormone Receptor 1 (hPTHR1) Agonist

Conformation−Function Relationship of Vitamin D: Conformational Analysis Predicts Potential Side-Chain Structure

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