Descriptor Selection Improvements for Quantitative Structure-Activity Relationships

International Journal of Neural Systems
Liang-Yong XiaYong Liang

Abstract

Molecular descriptor selection is an essential procedure to improve a predictive quantitative structure-activity relationship (QSAR) model. However, within the QSAR model, there are a number of redundant, noisy and irrelevant descriptors. In this study, we propose a novel descriptor selection framework using self-paced learning (SPL) via sparse logistic regression (LR) with Logsum penalty (SPL-Logsum), which can simultaneously adaptively identify the simple and complex samples and avoid over-fitting. SPL is inspired by the learning process of humans or animals gradually learned from simple and complex samples to train models, and the Logsum penalized LR helps to select a small subset of significant molecular descriptors for improving the QSAR models. Experimental results on some simulations and three public QSAR datasets show that our proposed SPL-Logsum framework outperforms other existing sparse methods regarding the area under the curve, sensitivity, specificity, accuracy, and P -values.

References

Oct 25, 2000·Journal of Chemical Information and Computer Sciences·D C WhitleyD J Livingstone
Feb 23, 2002·Journal of Molecular Graphics & Modelling·Alexander Golbraikh, Alexander Tropsha
Sep 17, 2004·IEEE Transactions on Systems, Man, and Cybernetics. Part B, Cybernetics : a Publication of the IEEE Systems, Man, and Cybernetics Society·K Z Mao
Feb 7, 2007·IEEE Transactions on Bio-medical Engineering·Hojjat AdeliNahid Dadmehr
Aug 28, 2007·Bioinformatics·Yvan SaeysPedro Larrañaga
May 19, 2009·Neural Networks : the Official Journal of the International Neural Network Society·Samanwoy Ghosh-Dastidar, Hojjat Adeli
Sep 29, 2011·Proceedings of the National Academy of Sciences of the United States of America·Tim R McClanahanShaun K Wilson
May 31, 2014·International Journal of Neural Systems·Gexiang ZhangMario J Pérez-Jiménez
Nov 7, 2015·International Journal of Neural Systems·Junhui LiQi Wu
Jun 30, 2016·International Journal of Neural Systems·Sunday Iliya, Ferrante Neri
Jul 1, 2016·IEEE Transactions on Bio-medical Engineering·Arezoo ModiriAmit Sawant
Mar 8, 2017·International Journal of Neural Systems·Alice GeminianiAlessandra Pedrocchi
Mar 9, 2017·International Journal of Neural Systems·Xu ZhangSilvia Ferrari
Oct 7, 2017·International Journal of Neural Systems·Linqiang PanFerrante Neri
Dec 23, 2017·International Journal of Molecular Sciences·Liang-Yong XiaYong Liang
Jan 4, 2018·International Journal of Neural Systems·Gabriela AntunesFabio M Simoes de Souza
Apr 11, 2018·International Journal of Neural Systems·Andreas AntoniadesClive Cheong Took
May 16, 2018·International Journal of Neural Systems·Tingfang WuFerrante Neri
Jun 20, 2018·International Journal of Neural Systems·Alberto AntoniettiClaudia Casellato
Dec 24, 2018·IEEE Transactions on Cybernetics·Shanling DongHongye Su

❮ Previous
Next ❯

Citations

Mar 9, 2021·Technology and Health Care : Official Journal of the European Society for Engineering and Medicine·Zhiming ZhouYong Liang
Jul 2, 2019·Journal of Chemical Information and Modeling·Liang-Yong XiaYong Liang

❮ 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.