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Detour matrix-based adjacent path eccentric distance sum indices for QSAR/QSPR. Part I: development and evaluation.

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Area of Science:

  • Chemical Graph Theory
  • Computational Chemistry
  • Drug Discovery

Background:

  • Topological indices (TIs) are crucial for quantitative structure-activity relationship (QSAR) studies.
  • Existing TIs may have limitations in discriminating complex molecular structures.

Purpose of the Study:

  • To conceptualize and compute novel detour matrix-based topological indices.
  • To evaluate the discriminating power, degeneracy, and sensitivity of these new TIs.
  • To explore their potential applications in drug design and molecular characterization.

Main Methods:

  • Development of three adjacent path eccentric distance sum indices (A)ξ(1)(PDS), (A)ξ(2)(PDS), (A)ξ(3)(PDS) and their topochemical versions.
  • Computation of TI values for cyclic and acyclic structures up to five vertices using a custom computer program.
  • Evaluation of TIs based on discriminating power, degeneracy, intercorrelation, and sensitivity to branching and substituent positions.

Main Results:

  • The proposed TIs demonstrated exceptionally high discriminating power.
  • High sensitivity towards branching and the relative positions of substituents in cyclic structures was observed.
  • Negligible degeneracy was found for the proposed indices.
  • Mathematical properties of one TI were investigated.

Conclusions:

  • The novel topological indices possess significant potential for molecular characterization and similarity/dissimilarity studies.
  • Their properties make them valuable tools for lead identification, optimization, and combinatorial library design.
  • These indices can facilitate quantitative structure-activity/property/toxicity/pharmacokinetic relationship studies in drug design.