Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

• Qu Wang,

  Roles Investigation, Methodology, Project administration, Resources, Software, Writing – original draft, Writing – review & editing

  Affiliations Department of Thoracic Surgery, Affiliated Hospital of Guangdong Medical University, Zhanjiang, Guangdong, China, Graduate School, Guangdong Medical University, Zhanjiang, Guangdong, China

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• Yu Hao Xu,

  Roles Methodology, Project administration, Software, Writing – review & editing

  Affiliations Department of Thoracic Surgery, Affiliated Hospital of Guangdong Medical University, Zhanjiang, Guangdong, China, Graduate School, Guangdong Medical University, Zhanjiang, Guangdong, China

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• Heng Jiang,

  Roles Methodology, Project administration, Resources, Software

  Affiliation The First Clinical College, Guangdong Medical University, Zhanjiang, China

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• Biao Deng,

  Roles Methodology, Project administration, Resources, Software, Writing – review & editing

  Affiliation Department of Thoracic Surgery, Affiliated Hospital of Guangdong Medical University, Zhanjiang, Guangdong, China

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• Zhu Liang

  Roles Funding acquisition, Supervision, Writing – review & editing

  * E-mail: liangzhuwsh@163.com

  Affiliation Department of Thoracic Surgery, Affiliated Hospital of Guangdong Medical University, Zhanjiang, Guangdong, China

  https://orcid.org/0009-0005-7800-9683

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