The molecular transform as a tool for quantification of molecular similarity

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

We call the attention to the experimentally measurable molecular transform as a basis for the quantitative characterisation of molecular similarity. Beside the full mathematical expression simplified topological forms can be derived allowing to calculate various metric distances between molecular transforms very rapidly. Such distances may be used for defining various groups of molecules possessing similar physical, chemical or biological properties. A further application is isostructurality of crystals where unit cells or asymmetric units can be compared quantitatively in order to derive general rules of crystal packing.

Original languageEnglish
Pages (from-to)29-40
Number of pages12
JournalMatch
Volume35
Publication statusPublished - 1997

Fingerprint

Quantification
Crystal
Transform
Crystals
Unit
Distance Metric
Packing
Molecules
Calculate
Cell
Similarity
Form

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Theory and Mathematics
  • Computer Science Applications
  • Applied Mathematics

Cite this

The molecular transform as a tool for quantification of molecular similarity. / Náray-Szabó, G.; Harmat, V.

In: Match, Vol. 35, 1997, p. 29-40.

Research output: Contribution to journalArticle

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