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Mathematics as a basis for chemistry

G W Milne1

  • 1Laboratory of Medicinal Chemistry, NCI, NIH, Bethesda, MD 20892, USA.

Journal of Chemical Information and Computer Sciences
|July 1, 1997
PubMed
Summary
This summary is machine-generated.

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Mathematicians are applying math to chemistry, but often avoid complex challenges. They should tackle the difficult "reverse" problem of predicting chemical structures from properties, where their skills are needed.

Area of Science:

  • Interdisciplinary research bridging mathematics and chemistry.

Background:

  • Mathematicians are increasingly publishing applied mathematics research in chemistry.
  • Existing research often focuses on the "forward" problem: estimating properties from structure.

Purpose of the Study:

  • To highlight the under-exploration of the "reverse" problem in chemical structure prediction by mathematicians.
  • To advocate for mathematicians to address mathematically complex problems in chemistry.

Main Methods:

  • Analysis of existing literature at the intersection of mathematics and chemistry.

Main Results:

  • Many successful publications address the "forward" problem of property estimation.
  • The "reverse" problem of predicting structure from properties is rarely addressed, particularly by mathematicians.

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Conclusions:

  • Mathematicians could make significant contributions to chemistry by engaging with the mathematically challenging "reverse" problem.
  • The field would benefit from mathematicians applying their expertise to predicting chemical structures based on desired properties.