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<p>The proper modeling of electrostatic interactions is a crucial point in computer-aided drug design. This requires a description of changes in electronic density due to the influence of atoms to each other, called electronic effects. The inductive effect is an important example of this concept. Our prior work identified a clear hierarchy among electronic effects based on their relative contributions to molecular electrostatic potential reproduction. However, we have not yet assessed the ratio of contributions of electronic effects in molecules related to medicinal chemistry. In this report, we fill this gap and demonstrate on the large and diverse molecular set of 6886 molecules that in drug-like compounds a natural hierarchy of electronic effects is also observed. We will specify that the role of inductive effect in this hierarchy is unexpectedly small and suppose possible candidates for the role of the residual unaccounted effects.</p>

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On the importance of explicit description of inductive effect among the other effects in drug-like molecules

  • 期刊论文

  • 发表日期：

    2026年5月20日

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  • Vitaly S. Frolov,
  • Dmitry A. Shulga,
  • Arslan R. Shaimardanov,
  • Vladimir A. Palyulin

摘要

The proper modeling of electrostatic interactions is a crucial point in computer-aided drug design. This requires a description of changes in electronic density due to the influence of atoms to each other, called electronic effects. The inductive effect is an important example of this concept. Our prior work identified a clear hierarchy among electronic effects based on their relative contributions to molecular electrostatic potential reproduction. However, we have not yet assessed the ratio of contributions of electronic effects in molecules related to medicinal chemistry. In this report, we fill this gap and demonstrate on the large and diverse molecular set of 6886 molecules that in drug-like compounds a natural hierarchy of electronic effects is also observed. We will specify that the role of inductive effect in this hierarchy is unexpectedly small and suppose possible candidates for the role of the residual unaccounted effects.