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Theoretical and Computational Chemistry

Working Paper

DiffInt: A Pharmacophore-Aware Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance

Masami Sako, NOBUAKI YASUO, Masakazu Sekijima

Version 1 posted 30 July 2024

463

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Theoretical and Computational Chemistry

Working Paper

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

Mami Ozawa, NOBUAKI YASUO, Masakazu Sekijima

Version 1 posted 14 May 2024

167

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Theoretical and Computational Chemistry

Working Paper

TRACER: Molecular Optimization Using Conditional Transformer for Reaction-Aware Compound Exploration with Reinforcement Learning

Shogo Nakamura, NOBUAKI YASUO, Masakazu Sekijima

Version 1 posted 03 June 2024

239

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Theoretical and Computational Chemistry

Working Paper

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 02 February 2023

321

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Biological and Medicinal Chemistry

Working Paper

Discovering a hidden binding site of spermidine synthase inhibitors for Chagas disease by combining molecular simulations and X-ray crystallography

Ryunosuke Yoshino, Nobuaki Yasuo, Yohsuke Hagiwara, Takashi Ishida, Daniel Ken Inaoka, Yasushi Amano, Yukihiro Tateishi, Kazuki Ohno, Ichiji Namatame, Tatsuya Niimi, Masaya Orita, Kiyoshi Kita, Yutaka Akiyama, Masakazu Sekijima

Version 1 posted 04 August 2021

275

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Theoretical and Computational Chemistry

Working Paper

MERMAID: An Open Source Automated Hit-to-Lead Method Based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 20 April 2021

534

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Biological and Medicinal Chemistry

Working Paper

Identification of Key Interactions Between SARS-CoV-2 Main Protease and Inhibitor Drug Candidates

Ryunosuke Yoshino, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 23 March 2020

1,753

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Biological and Medicinal Chemistry

Working Paper

Screening for inhibitors of main protease in SARS-CoV-2: in silico and in vitro approach avoiding secondary amides

Kazuki Yamamoto, Nobuaki Yasuo, Masakazu Sekijima

Version 2 posted 06 July 2021

1,081

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Theoretical and Computational Chemistry

Working Paper

Identification of Bioactive Conformational Space of Flexible Endogenous Lipid Mediator Lysophosphoserine Based on Accessible Spaces and Activities of Conformationally Restricted Analogues

Sejin Jung, Nobuaki Yasuo, Misa Sayama, Luying Chen, Yuko Otani, S. Roy Kimura, Tomohiko Ohwada, Masakazu Sekijima

Version 1 posted 08 June 2022

189

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Theoretical and Computational Chemistry

Working Paper

Mothra: Multi-objective de novo Molecular Generation using Monte Carlo Tree Search

Takamasa Suzuki, Dian Ma, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 02 April 2024

381

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Refine Search

10 results in Masakazu Sekijima in Authors: Masakazu Sekijima

DiffInt: A Pharmacophore-Aware Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance

IEV2Mol: Molecular Generative Model Considering Protein-Ligand Interaction Energy Vectors

TRACER: Molecular Optimization Using Conditional Transformer for Reaction-Aware Compound Exploration with Reinforcement Learning

Gargoyles: An Open Source Graph-based molecular optimization method based on Deep Reinforcement Learning

Discovering a hidden binding site of spermidine synthase inhibitors for Chagas disease by combining molecular simulations and X-ray crystallography

MERMAID: An Open Source Automated Hit-to-Lead Method Based on Deep Reinforcement Learning

Identification of Key Interactions Between SARS-CoV-2 Main Protease and Inhibitor Drug Candidates

Screening for inhibitors of main protease in SARS-CoV-2: in silico and in vitro approach avoiding secondary amides

Identification of Bioactive Conformational Space of Flexible Endogenous Lipid Mediator Lysophosphoserine Based on Accessible Spaces and Activities of Conformationally Restricted Analogues

Mothra: Multi-objective de novo Molecular Generation using Monte Carlo Tree Search

10 results in Authors: Masakazu Sekijima