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<p>For the subsequent target investigation and structure-based pharmacophore modeling, criteria for the selection and comparison of molecules and sets of probe molecules were proposed and validated for several sets of fragments, including those newly designed by the authors. The core requirements to the fragments and performance evaluation criteria of their efficiency for the further pharmacophore modeling were formalized and integrated into the concept of fragment bases: sets of structural fragments corresponding to the main types of protein—ligand interactions sufficient for probe molecules or their fragments.</p>

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Validation of criteria for sets of molecules used for subsequent protein—ligand interaction modeling

  • 期刊论文

  • 发表日期：

    2026年1月1日

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  • M. V. Sukhorukov,
  • D. A. Shulga,
  • I. A. Morgunov,
  • N. N. Ivanov,
  • V. A. Palyulin

摘要

For the subsequent target investigation and structure-based pharmacophore modeling, criteria for the selection and comparison of molecules and sets of probe molecules were proposed and validated for several sets of fragments, including those newly designed by the authors. The core requirements to the fragments and performance evaluation criteria of their efficiency for the further pharmacophore modeling were formalized and integrated into the concept of fragment bases: sets of structural fragments corresponding to the main types of protein—ligand interactions sufficient for probe molecules or their fragments.