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Study of Chemical Similarity Between Molecules Through a Comparative Method of Standard Thermodynamic Properties.pdf (310.12 kB)
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Study of Chemical Similarity Between Molecules Through a Comparative Method of Standard Thermodynamic Properties

preprint
revised on 19.06.2019 and posted on 19.06.2019 by Tetsafe De Angeli
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.

History

Email Address of Submitting Author

tetsafe.deangeli@gmail.com

Institution

//

Country

Switzerland

ORCID For Submitting Author

0000-0001-9798-2562

Declaration of Conflict of Interest

No conflict of interest

Version Notes

This is the first version.

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