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Anyone can answer, and should be in simple way

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    $\begingroup$ A reminder to not downvote newbies, but inform them why their Q is problematic. In this case it's a LMGTFY situation w/ no info of what may be the source of confusion and the body is not informative. $\endgroup$
    – Matteo Ferla
    Oct 7, 2021 at 14:19

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There are four terms to consider, all are computational

  • cheminformatics — Big data to explore relationship between small molecules (e.g. enumeration and machine learning stuff)
  • computational chemistry ("compchem") - thermodynamics-based methods to explore small molecules (e.g. docking)
  • bioinformatics — big data primarily for exploring -omics data (genomics, proteomics, transcriptomics, metabolomics)
  • computational biochemistry - thermodynamics-based methods to study structure of protein
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