PMID: 11911689Mar 26, 2002Paper

Information and organic molecules: structure considerations via integer statistics

Journal of Chemical Information and Computer Sciences
Daniel J Graham

Abstract

Information in relation to organic molecules was investigated in a previous work (Graham and Schacht, J. Chem. Inf. Comput. Sci. 2000, 40, 187). The topic is given further consideration here with the help of integer statistics. Discussed are the ramifications of an integer variable Omega(t) which quantifies the total number of binding complexions for an organic molecule. Offered is a statistical view of the maximum allowed number of independent regions D expressed by the molecule, dependent on Omega(t). We illustrate the distribution properties of D along with upper limit estimates of the regioinformation mu, also dependent on Omega(t). Integer statistics based on elementary number theory establish the key distribution properties of D and mu. In so doing, the traits distinguishing high regioinformation molecules are enumerated. The statistical approach encompasses all possible molecules and conditions, not just those reported to date in chemical databases. The aim is to view the regioinformation expressed by molecules in an alternative and general way.

References

Apr 4, 1998·Journal of Theoretical Biology·T D Schneider
Oct 27, 1999·Journal of Theoretical Biology·T D Schneider
Jun 13, 2000·Journal of Chemical Information and Computer Sciences·J W GoddenJ Bajorath
Aug 24, 2000·Journal of Chemical Information and Computer Sciences·D J Graham, D V Schacht
Oct 25, 2000·Journal of Chemical Information and Computer Sciences·F L StahuraJ Bajorath
Aug 14, 2001·Journal of Chemical Information and Computer Sciences·J W Godden, J Bajorath
Oct 24, 1995·Proceedings of the National Academy of Sciences of the United States of America·P L ZhaoK Chapman
Mar 22, 1999·Journal of Chemical Information and Computer Sciences

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Citations

Aug 6, 2004·Bulletin of Mathematical Biology·Humberto González DíazRonal Ramos de Armas
Jul 15, 2015·Journal of Chemical Information and Modeling·Denis Sh Sabirov, Eiji Ōsawa
Sep 19, 2002·Journal of Prosthodontics : Official Journal of the American College of Prosthodontists·Steven E EckertYong-Geun Choi
Aug 19, 2018·Scientific Reports·Enrique BarreiroHumbert González-Díaz
Jan 8, 2021·Nanoscale·Bernabé Ortega-Tenezaca, Humberto González-Díaz
Aug 6, 2008·The Journal of Physical Chemistry. B·Daniel J Graham, Miriam Kim
Mar 10, 2007·Journal of Chemical Information and Modeling·Daniel J Graham
Sep 27, 2005·Journal of Chemical Information and Modeling·Daniel J Graham
Sep 28, 2004·Journal of Chemical Information and Computer Sciences·Daniel J GrahamMatthew V Schulmerich
Dec 11, 2021·International Journal of Molecular Sciences·Viviana Quevedo-TumailliHumberto González-Díaz

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