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<p>The increasing adoption of computational methods and artificial intelligence in scientific research has led to a growing interest in versatile tools like Python. In the fields of medical chemistry, biochemistry, and bioinformatics, Python has emerged as a key language for tackling complex challenges. It is used to solve various tasks, such as drug discovery, high-throughput and virtual screening, protein and genome analysis, and predicting drug efficacy. This review presents a list of tools for these tasks, including scripts, libraries, and ready-made programs, and serves as a starting point for scientists wishing to apply automation or optimization to routine tasks in medical chemistry and bioinformatics.</p>

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Machine learning: Python tools for studying biomolecules and drug design

  • 期刊论文

  • 发表日期：

    2025年4月29日

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  • Fedor V. Ryzhkov,
  • Yuliya E. Ryzhkova,
  • Michail N. Elinson

摘要

The increasing adoption of computational methods and artificial intelligence in scientific research has led to a growing interest in versatile tools like Python. In the fields of medical chemistry, biochemistry, and bioinformatics, Python has emerged as a key language for tackling complex challenges. It is used to solve various tasks, such as drug discovery, high-throughput and virtual screening, protein and genome analysis, and predicting drug efficacy. This review presents a list of tools for these tasks, including scripts, libraries, and ready-made programs, and serves as a starting point for scientists wishing to apply automation or optimization to routine tasks in medical chemistry and bioinformatics.