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Context <p>As a development from Density Functional Theory, Conceptual Density Functional Theory (CDFT) has emerged as a valuable complementary approach in modern drug discovery. Both global and local chemical reactivity descriptors within the framework of CDFT have made it easier to study chemical reactions and how drugs affect their targets. They aid to predict the electronic properties of drug candidates, which simplifies the process of enhancing important characteristics such as their binding affinity, level of selectivity among others. They help in exploring and analyzing inhibitors that work specifically and allow to predict the negative effects those inhibitors may have. When applied with other approaches such as molecular docking and QSAR modeling, CDFT strengthens the whole drug discovery process. This review highlights the increasing importance of CDFT in rational drug design and especially in context of combined efforts with molecular docking and QSAR modeling. It also&#xa0;provides a fundamental knowledge of CDFT-based descriptors and their role in drug discovery process. In&#xa0;addition to highlighting existing challenges, this review outlines potential future directions.</p>

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Conceptual density functional theory in drug discovery: an overview

  • 期刊论文

  • 发表日期：

    2025年10月7日

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  • Hemangini Rohit,
  • Hiteshi Tandon

摘要

Context

As a development from Density Functional Theory, Conceptual Density Functional Theory (CDFT) has emerged as a valuable complementary approach in modern drug discovery. Both global and local chemical reactivity descriptors within the framework of CDFT have made it easier to study chemical reactions and how drugs affect their targets. They aid to predict the electronic properties of drug candidates, which simplifies the process of enhancing important characteristics such as their binding affinity, level of selectivity among others. They help in exploring and analyzing inhibitors that work specifically and allow to predict the negative effects those inhibitors may have. When applied with other approaches such as molecular docking and QSAR modeling, CDFT strengthens the whole drug discovery process. This review highlights the increasing importance of CDFT in rational drug design and especially in context of combined efforts with molecular docking and QSAR modeling. It also provides a fundamental knowledge of CDFT-based descriptors and their role in drug discovery process. In addition to highlighting existing challenges, this review outlines potential future directions.