In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models

Journal of Chemical Information and Modeling
Lixia SunYun Tang

Abstract

Endocrine disruption (ED) has become a serious public health issue and also poses a significant threat to the ecosystem. Due to complex mechanisms of ED, traditional in silico models focusing on only one mechanism are insufficient for detection of endocrine disrupting chemicals (EDCs), let alone offering an overview of possible action mechanisms for a known EDC. To remove these limitations, in this study both single-label and multilabel models were constructed across six ED targets, namely, AR (androgen receptor), ER (estrogen receptor alpha), TR (thyroid receptor), GR (glucocorticoid receptor), PPARg (peroxisome proliferator-activated receptor gamma), and aromatase. Two machine learning methods were used to build the single-label models, with multiple random under-sampling combining voting classification to overcome the challenge of data imbalance. Four methods were explored to construct the multilabel models that can predict the interaction of one EDC against multiple targets simultaneously. The single-label models of all the six targets have achieved reasonable performance with balanced accuracy (BA) values from 0.742 to 0.816. Each top single-label model was then joined to predict the multilabel test set with BA values from...Continue Reading

References

Dec 10, 1998·The Journal of Endocrinology·P Sohoni, J P Sumpter
Oct 21, 2003·Chemical Research in Toxicology·Hong FangDaniel M Sheehan
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Vladimir SvetnikBradley P Feuston
Sep 12, 2006·Toxicological Sciences : an Official Journal of the Society of Toxicology·David J DixRobert J Kavlock
May 6, 2008·Journal of Pharmaceutical and Biomedical Analysis·Chang-Ying MaYu-Quan Wei
Dec 17, 2008·Risk Analysis : an Official Publication of the Society for Risk Analysis·Robert J KavlockRaymond R Tice
Dec 20, 2008·IEEE Transactions on Systems, Man, and Cybernetics. Part B, Cybernetics : a Publication of the IEEE Systems, Man, and Cybernetics Society·Xu-Ying LiuZhi-Hua Zhou
Jan 5, 2010·BMC Bioinformatics·Leander SchietgatSaso Dzeroski
Mar 23, 2011·Journal of Computational Chemistry·Chun Wei Yap
Feb 16, 2012·Journal of Chemical Information and Modeling·Feixiong ChengYun Tang
Jul 13, 2012·Environmental Health : a Global Access Science Source·Aleksandra FucicDomenico F Merlo
Sep 20, 2012·Journal of Environmental and Public Health·Sam De Coster, Nicolas van Larebeke
Jun 15, 2014·Toxicological Sciences : an Official Journal of the Society of Toxicology·Fiona M McRobbRuben Abagyan
Jan 30, 2015·Toxicological Sciences : an Official Journal of the Society of Toxicology·Thomas B KnudsenMaurice Whelan
Mar 6, 2015·The Journal of Clinical Endocrinology and Metabolism·Leonardo TrasandeJerrold J Heindel
May 24, 2015·Current Topics in Medicinal Chemistry·Georgia Melagraki, Antreas Afantitis
Jun 13, 2015·Journal of Cheminformatics·Avid M AfzalRobert C Glen
Aug 21, 2015·The Journal of Steroid Biochemistry and Molecular Biology·Anna VuorinenDaniela Schuster
Feb 26, 2016·Environmental Health Perspectives·Kamel MansouriRichard S Judson
Jul 12, 2016·Journal of Cheminformatics·Ming HaoYanli Wang
Oct 22, 2016·The Lancet. Diabetes & Endocrinology·Teresa M AttinaLeonardo Trasande
Dec 3, 2016·Nucleic Acids Research·Yanli WangJian Zhang
May 22, 2018·Wiley Interdisciplinary Reviews. Computational Molecular Science·Arwa B Raies, Vladimir B Bajic
Jan 23, 2019·Journal of Chemical Information and Modeling·Francesca GrisoniDavide Ballabio

❮ Previous
Next ❯

Citations

Dec 29, 2020·Chemical Research in Toxicology·Marcus W H WangTimothy E H Allen
Nov 20, 2020·Environmental Science & Technology·Kimberley M ZornSean Ekins

❮ 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.