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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

288

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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

603

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1

Citations

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

1,780

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Biological and Medicinal Chemistry

Working Paper

Amphotericin B Assembles into Seven-Molecule Ion Channels in Membrane Domain

Yuichi Umegawa, Tomoya Yamamoto, Mayank Dixit, Kosuke Funahashi, Sangjae Seo, Yasuo Nakagawa, Taiga Suzuki, Shigeru Matsuoka, Hiroshi Tsuchikawa, Shinya Hanashima, Tohru Oishi, Nobuaki Matsumori, Wataru Shinoda, Michio Murata

Version 2 posted 19 November 2021

579

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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

292

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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

338

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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

1,112

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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

557

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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

207

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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

410

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11 results in NOBUAKI YASUO in Authors: NOBUAKI YASUO

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

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

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

Amphotericin B Assembles into Seven-Molecule Ion Channels in Membrane Domain

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

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

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

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

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

11 results in Authors: NOBUAKI YASUO