Identification of potential cytochrome p450 3a5 inhibitors: an extensive virtual screening through molecular docking, negative image-based screening, machine learning and molecular dynamics simulation studies

HIGHLIGHTS

• who: Md Ataul Islam and collaborators from the BIGS Omicscore Private Limited, Lavelle Building, Richmond Circle, Bangalore, India have published the research: Identification of Potential Cytochrome P450 3A5 Inhibitors: An Extensive Virtual Screening through Molecular Docking, Negative Image-Based Screening, Machine Learning and Molecular Dynamics Simulation Studies, in the Journal: (JOURNAL) of 20/Dec/2021
• what: The aim of this study was to screen the large chemical database against the CYP3A5 target for cardiovascular diseases through molecular docking, NIB screening, ML-based screening followed by pharmacokinetics and a toxicity assessment, molecular dynamics (MD) simulation, and . . .
  

   

  

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