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From Wiener index to molecules.

Gonzalo Cerruela García1, Irene Luque Ruiz, Miguel Angel Gómez-Nieto

  • 1Department of Computing and Numerical Analysis, University of Córdoba, Campus Universitario de Rabanales, Albert Einstein Building, E-14071 Córdoba, Spain.

Journal of Chemical Information and Modeling
|April 6, 2005
PubMed
Summary

This study introduces an algorithm to generate molecular graphs with a specific Wiener index. It efficiently reduces graph possibilities using structural heuristics, saving computational resources.

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Area of Science:

  • Computational Chemistry
  • Graph Theory
  • Cheminformatics

Background:

  • The Wiener index is a topological descriptor crucial for predicting molecular properties.
  • Generating molecular graphs with specific topological indices is computationally intensive.
  • Existing methods often struggle with efficiency and scalability for large chemical spaces.

Purpose of the Study:

  • To develop an efficient algorithm for generating molecular graphs with a target Wiener index.
  • To reduce the combinatorial complexity associated with molecular graph generation.
  • To provide a flexible framework for exploring chemical databases.

Main Methods:

  • An algorithm employing heuristics based on molecular structural characteristics.
  • Parameter selection including Wiener index range, atom/bond diversity, and cycle properties.

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  • Heuristic-guided processing to efficiently generate relevant molecular graphs.

    • Main Results:

    • Significant reduction in the number of possible molecular graphs for a given Wiener index.
    • Considerable savings in computational cost during graph generation.
    • Demonstrated efficiency and applicability of the heuristic-driven approach.

    Conclusions:

    • The developed algorithm effectively generates molecular graphs with a specified Wiener index.
    • The heuristic approach offers substantial computational advantages.
    • The algorithm's modular design facilitates adaptation for other topological invariants and applications like database screening.