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Generating a Fractal Microstructure of Laminin-111 to Signal to Cells
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Molecular Complexity Calculated by Fractal Dimension.

Modest von Korff1, Thomas Sander2

  • 1Scientific Computing Drug Discovery, Idorsia Pharmaceuticals Ltd., Hegenheimermattweg 91, CH-4123, Allschwil, Switzerland. modest.korff@idorsia.com.

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|February 1, 2019
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Summary
This summary is machine-generated.

Researchers discovered that organic molecules exhibit fractal properties. By calculating a molecule's fractal dimension using distinct fragments, a new constant for molecular complexity in drug discovery is introduced.

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Area of Science:

  • Organic Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • Molecular complexity is crucial for drug discovery.
  • Quantifying molecular complexity has been a long-standing challenge.
  • Previous methods focused on substructure counts but missed self-similarity.

Purpose of the Study:

  • To introduce a novel method for calculating molecular complexity.
  • To reveal the inherent fractal nature of organic molecules.
  • To establish a new molecular descriptor based on fractal dimension.

Main Methods:

  • Analyzing molecular graphs by successive removal of atoms and bonds.
  • Identifying and counting distinct molecular fragments generated.
  • Calculating the fractal dimension based on the number of distinct fragments.

Main Results:

  • Identified self-similarity in molecular fragments, analogous to fractal objects.
  • Developed a method to compute the fractal dimension of molecules.
  • Demonstrated that fractal dimension is a comprehensive measure of molecular complexity.

Conclusions:

  • Organic molecules possess a fractal nature.
  • Fractal dimension serves as a new, fundamental constant for molecular complexity.
  • This approach offers a more complete characterization of molecules for drug discovery.