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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Docking Simulation

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5 results in Keywords: Docking Simulation

Biological and Medicinal Chemistry

Prediction of large conformational changes of a protein binding pocket associated with ligand binding

kanta sakai, Takashi Ishida

Version 1 posted 01 March 2024

220

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Theoretical and Computational Chemistry

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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Biological and Medicinal Chemistry

Repurposing drugs against main protease of SARS-CoV-2: mechanism based insights supported by available laboratory and clinical data

Sohini Chakraborti, Sneha Bheemireddy, Narayanaswamy Srinivasan

Version 2 posted 18 May 2020

3,579

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3

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Biological and Medicinal Chemistry

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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Biological and Medicinal Chemistry

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno

Version 1 posted 06 April 2021

800

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1

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