PMID: 11911684Mar 26, 2002Paper

Fuzzy ARTMAP and back-propagation neural networks based quantitative structure-property relationships (QSPRs) for octanol-water partition coefficient of organic compounds

Journal of Chemical Information and Computer Sciences
Denise YaffeFrancesc Giralt

Abstract

Quantitative structure-property relationships (QSPRs) for estimating the logarithm octanol/water partition coefficients, logK(ow), at 25 degrees C were developed based on fuzzy ARTMAP and back-propagation neural networks using a heterogeneous set of 442 organic compounds. The set of molecular descriptors were derived from molecular connectivity indices and quantum chemical descriptors calculated from PM3 semiempirical MO-theory. Quantum chemical input descriptors include average polarizability, dipole moments, exchange energy, total electrostatic interaction energy, total two-center energy, and ionization potential. The fuzzy ARTMAP/QSPR performed, for a logK(ow) range of -1.6 to 7.9, with average absolute errors of 0.03 and 0.14 logK(ow) for the overall data and test sets, respectively. The optimal 12-11-1 back-propagation/QSPR model, for the same range of logK(ow), exhibited larger average absolute errors of 0.23 and 0.27 logK(ow) for the test and validation data sets, respectively, over the same range of logK(ow) values. The present results with the fuzzy ARTMAP-based QSPR are encouraging and suggest that high performance logK(ow) QSPR that encompasses a wider range of chemical groups could be developed, following the presen...Continue Reading

References

Mar 1, 1992·Journal of Pharmaceutical Sciences·N Bodor, M J Huang
Nov 1, 1996·Journal of Chemical Information and Computer Sciences·V K Gombar, K Enslein
Jun 13, 2000·Journal of Chemical Information and Computer Sciences·G EspinosaF Giralt
Aug 24, 2000·Journal of Chemical Information and Computer Sciences·J J HuuskonenI V Tetko
Aug 24, 2000·Journal of Chemical Information and Computer Sciences·B BeckT Clark
Jan 1, 1947·Journal of the American Chemical Society·H WIENER

❮ Previous
Next ❯

Citations

Sep 5, 2003·Advanced Drug Delivery Reviews·Jyrki Taskinen, Jouko Yliruusi
Oct 15, 2010·Bioscience, Biotechnology, and Biochemistry·Satoshi KawachiKatsuhiro Tamura
Aug 7, 2012·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jayalakshmi SridharCheryl L Klein Stevens
Nov 13, 2010·IEEE/ACM Transactions on Computational Biology and Bioinformatics·Răzvan AndonieLukas C Magill
Jul 6, 2015·Journal of Molecular Graphics & Modelling·Taeho Kim, Hwangseo Park
Nov 10, 2010·The Science of the Total Environment·Izacar MartínezRobert Rallo
Jan 28, 2003·Journal of Chemical Information and Computer Sciences·Denise YaffeFrancesc Giralt

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.