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Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates

Scientific reports, 2020-07, Vol.10 (1), p.12493, Article 12493

2020

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Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning

Journal of chemical information and modeling, 2019-03, Vol.59 (3), p.1050-1061

2019

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Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides

Journal of chemical information and modeling, 2022-01, Vol.62 (2), p.350-358

2022

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MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning

Journal of cheminformatics, 2021-11, Vol.13 (1), p.94-94, Article 94

2021

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Molecular Dynamics Simulation reveals the mechanism by which the Influenza Cap-dependent Endonuclease acquires resistance against Baloxavir marboxil

Scientific reports, 2019-11, Vol.9 (1), p.17464-8, Article 17464

2019

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Tackling Covid‐19 using disordered‐to‐order transition of residues in the spike protein upon angiotensin‐converting enzyme 2 binding

Proteins, structure, function, and bioinformatics, 2021-09, Vol.89 (9), p.1158-1166

2021

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Statistical potentials for RNA-protein interactions optimized by CMA-ES

Journal of molecular graphics & modelling, 2022-01, Vol.110, p.108044-108044, Article 108044

2022

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Effect of charged mutation on aggregation of a pentapeptide: Insights from molecular dynamics simulations

Proteins, structure, function, and bioinformatics, 2022-02, Vol.90 (2), p.405-417

2022

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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

Antimicrobial agents and chemotherapy, 2022-11, Vol.66 (11), p.e0042022

2022

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Multidimensional analyses of the pathomechanism caused by the non-catalytic GNE variant, c.620A>T, in patients with GNE myopathy

Scientific reports, 2022-12, Vol.12 (1), p.21806-21806, Article 21806

2022

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Message from the Editor-in-Chief

IPSJ Transactions on Bioinformatics, 2015, Vol.8, pp.1-1

Sekijima, Masakazu

2015

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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)

Ecotoxicology and environmental safety, 2022-09, Vol.243, p.113971-113971, Article 113971

2022

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Crystal Structure of a Ten-Amino Acid Protein

Journal of the American Chemical Society, 2008-11, Vol.130 (46), p.15327-15331

2008

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Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning

ACS omega, 2023-10, Vol.8 (40), p.37431-37441

2023

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Message from the Editor-in-Chief

IPSJ Transactions on Bioinformatics, 2014, Vol.7, pp.1-1

Sekijima, Masakazu

2014

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Biochemical Studies of Mitochondrial Malate: Quinone Oxidoreductase from Toxoplasma gondii

International journal of molecular sciences, 2021-07, Vol.22 (15), p.7830

2021

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Tuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases

Science and Technology of Advanced Materials: Methods, 2023-12, Vol.3 (1)

2023

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In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease

Scientific reports, 2017-07, Vol.7 (1), p.6666-9, Article 6666

2017

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Advances in Parallel and Distributed Processing, and Applications: Proceedings from PDPTA'20, CSC'20, MSV'20, and GCC'20

1, 2022

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A prospective compound screening contest identified broader inhibitors for Sirtuin 1

Scientific reports, 2019-12, Vol.9 (1), p.19585-12, Article 19585

2019

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Pharmacophore modeling for anti-Chagas drug design using the fragment molecular orbital method

PloS one, 2015-05, Vol.10 (5), p.e0125829

2015

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Compound property enhancement by virtual compound synthesis

Journal of bioinformatics and computational biology, 2018-06, Vol.16 (3), p.1840016

2018

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Message from the Editor-in-Chief

IPSJ Transactions on Bioinformatics, 2013, Vol.6, pp.1-1

Sekijima, Masakazu

2013

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Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case

Science and Technology of Advanced Materials: Methods, 2022-12, Vol.2 (1), p.119-128

2022

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Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates

Improved Method of Structure-Based Virtual Screening via Interaction-Energy-Based Learning

Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides

MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning

Molecular Dynamics Simulation reveals the mechanism by which the Influenza Cap-dependent Endonuclease acquires resistance against Baloxavir marboxil

Tackling Covid‐19 using disordered‐to‐order transition of residues in the spike protein upon angiotensin‐converting enzyme 2 binding

Statistical potentials for RNA-protein interactions optimized by CMA-ES

Effect of charged mutation on aggregation of a pentapeptide: Insights from molecular dynamics simulations

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

Multidimensional analyses of the pathomechanism caused by the non-catalytic GNE variant, c.620A>T, in patients with GNE myopathy

Message from the Editor-in-Chief

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)

Crystal Structure of a Ten-Amino Acid Protein

Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning

Message from the Editor-in-Chief

Biochemical Studies of Mitochondrial Malate: Quinone Oxidoreductase from Toxoplasma gondii

Tuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases

In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease

Advances in Parallel and Distributed Processing, and Applications: Proceedings from PDPTA'20, CSC'20, MSV'20, and GCC'20

A prospective compound screening contest identified broader inhibitors for Sirtuin 1

Pharmacophore modeling for anti-Chagas drug design using the fragment molecular orbital method

Compound property enhancement by virtual compound synthesis

Message from the Editor-in-Chief

An iterative compound screening contest method for identifying target protein inhibitors using the tyrosine-protein kinase Yes

Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case

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