Study of Chemical Similarity Between Molecules Through a Comparative Method of Standard Thermodynamic Properties

Chemical similarity between molecules, is a key concept in drug design and drug discovery. The advance in computational science, had given rise to many new possibilities for understand difference and similarity between molecules. In particular, is very important the QSAR (quantitative structure–activity relationship ) paradigm (1). Typical approaches to calculate chemical similarities use chemical fingerprints or QSAR, but this doesn´t consider the thermochemical properties of the molecules. In others words chemical similarity is described as an inverse of a measure of distance in descriptor space. In this work is presented a new method, for calculate chemical similarities.

• Publication year

  2018

• Venue

  Unknown venue

• Publication date

  2018-11-21

• Fields of study

  Not labeled

• Identifiers
  DOI 10.26434/chemrxiv.7357052.v2
• External record

  Open on Semantic Scholar

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  Semantic Scholar

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• No concepts are published for this paper.

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