Recognition of Pharmacological Bi-Heterocyclic Compounds by Using Terahertz Time Domain Spectroscopy and Chemometrics

Sensors
Maciej Roman NowakStanisława Plińska

Abstract

In this study, we presented the concept and implementation of a fully functional system for the recognition of bi-heterocyclic compounds. We have conducted research into the application of machine learning methods to correctly recognize compounds based on THz spectra, and we have described the process of selecting optimal parameters for the kernel support vector machine (KSVM) with an additional `unknown' class. The chemical compounds used in the study contain a target molecule, used in pharmacy to combat inflammatory states formed in living organisms. Ready-made medical products with similar properties are commonly referred to as non-steroidal anti-inflammatory drugs (NSAIDs) once authorised on the pharmaceutical market. It was crucial to clearly determine whether the tested sample is a chemical compound known to researchers or is a completely new structure which should be additionally tested using other spectrometric methods. Our approach allows us to achieve 100% accuracy of the classification of the tested chemical compounds in the time of several milliseconds counted for 30 samples of the test set. It fits perfectly into the concept of rapid recognition of bi-heterocyclic compounds without the need to analyse the percentag...Continue Reading

References

Apr 1, 1997·Journal of Pharmaceutical and Biomedical Analysis·N V PhadnisR Suryanarayanan
Sep 5, 2002·Journal of Agricultural and Food Chemistry·Kenichi YanagimotoTakayuki Shibamoto
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Evgeny ByvatovGisbert Schneider
Aug 13, 2004·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Philip F Taday
Oct 6, 2003·Optics Express·Kodo KawaseHiroyuki Inoue
Jun 30, 2010·European Journal of Medicinal Chemistry·Bruno LouisPadmakar V Khadikar
Oct 21, 2010·Molecular Diversity·Marcus BaumannSteven V Ley
Dec 21, 2010·International Journal of Pharmaceutics·T De BeerC Vervaet
Jan 18, 2011·International Journal of Pharmaceutics·Yao-Chun Shen
Apr 12, 2011·Analytical Sciences : the International Journal of the Japan Society for Analytical Chemistry·Yuko UenoEmi Tamechika
Jan 17, 2012·European Journal of Pharmaceutics and Biopharmaceutics : Official Journal of Arbeitsgemeinschaft Für Pharmazeutische Verfahrenstechnik E.V·Joshua MüllerPeter Kleinebudde
Mar 17, 2012·European Journal of Medicinal Chemistry·Baptiste VillemagneNicolas Willand
Apr 4, 2012·Journal of Pharmaceutical and Biomedical Analysis·Marzena Jamrógiewicz
Jun 22, 2012·Journal of the American Medical Informatics Association : JAMIA·Mei LiuHua Xu
Jan 24, 2013·Expert Opinion on Drug Delivery·Linda A Felton, Stuart C Porter
Mar 9, 2013·Macromolecular Rapid Communications·Guangxue FengBin Liu
Apr 27, 2013·Nanotechnology·Joo-Hiuk Son
Dec 7, 2013·Expert Opinion on Drug Discovery·Kathrin Heikamp, Jürgen Bajorath
Dec 7, 2013·Archives of Pharmacal Research·Hyukjin Lee, Yong-Hee Kim
Sep 17, 2014·Computer Methods and Programs in Biomedicine·Selcuk KorkmazDincer Goksuluk
Apr 15, 2015·Advanced Drug Delivery Reviews·Amrit PaudelJukka Rantanen
May 6, 2015·Journal of Chromatography. B, Analytical Technologies in the Biomedical and Life Sciences·Xueguo Chen
May 22, 2016·Trends in Biotechnology·Xiang YangYang Luo
Oct 8, 2016·Pharmacology Research & Perspectives·Khaled A ShibanyStuart W Paine
Dec 17, 2016·Evolutionary Computation·Uday KamathKenneth De Jong
Aug 16, 2017·Quantitative Imaging in Medicine and Surgery·Qiushuo SunEmma Pickwell-MacPherson
Nov 8, 2017·Scientific Reports·Lukasz A SterczewskiEdward F Plinski

❮ Previous
Next ❯

Citations

Oct 20, 2021··Michal WalkowskiMaciej Nowak

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
neutron scattering
PCA

Software Mentioned

KSVM
MATLAB
THz

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.