Classification of drug molecules for oxidative stress signalling pathway

被引:5
作者
Verma, Nikhil [1 ]
Singh, Harpreet [1 ]
Khanna, Divya [1 ]
Rana, Prashant Singh [1 ]
Bhadada, Sanjay Kumar [2 ]
机构
[1] Thapar Inst Engn & Technol, Comp Sci & Engn Dept, Patiala 147004, Punjab, India
[2] Postgrad Inst Med Educ & Res, Dept Endocrinol, Chandigarh 160012, India
关键词
cancer; cellular biophysics; biochemistry; drugs; molecular biophysics; proteins; learning (artificial intelligence); medical computing; oxidative stress; Nrf2-antioxidant response element signalling pathway; ARE signalling pathway; diabetes; hypertension; Alzheimers' disease; heart failure; machine learning techniques; K-fold cross-validation method; ARE molecules; MACHINE; PREDICTION;
D O I
10.1049/iet-syb.2018.5078
中图分类号
Q2 [细胞生物学];
学科分类号
071009 ; 090102 ;
摘要
In humans, oxidative stress is involved in the development of diabetes, cancer, hypertension, Alzheimers' disease, and heart failure. One of the mechanisms in the cellular defence against oxidative stress is the activation of the Nrf2-antioxidant response element (ARE) signalling pathway. Computation of activity, efficacy, and potency score of ARE signalling pathway and to propose a multi-level prediction scheme for the same is the main aim of the study as it contributes in a big amount to the improvement of oxidative stress in humans. Applying the process of knowledge discovery from data, required knowledge is gathered and then machine learning techniques are applied to propose a multi-level scheme. The validation of the proposed scheme is done using the K-fold cross-validation method and an accuracy of 90% is achieved for prediction of activity score for ARE molecules which determine their power to refine oxidative stress.
引用
收藏
页码:243 / 250
页数:8
相关论文
共 26 条
[1]  
Abramov A., 2012, EMBO J, V2012, P11
[2]   SMOTE: Synthetic minority over-sampling technique [J].
Chawla, Nitesh V. ;
Bowyer, Kevin W. ;
Hall, Lawrence O. ;
Kegelmeyer, W. Philip .
2002, American Association for Artificial Intelligence (16)
[3]   Structure based virtual screening to discover putative drug candidates: Necessary considerations and successful case studies [J].
Danishuddin, Mohd ;
Khan, Asad U. .
METHODS, 2015, 71 :135-145
[4]   Recent Advances in Conotoxin Classification by Using Machine Learning Methods [J].
Dao, Fu-Ying ;
Yang, Hui ;
Su, Zhen-Dong ;
Yang, Wuritu ;
Wu, Yun ;
Ding, Hui ;
Chen, Wei ;
Tang, Hua ;
Lin, Hao .
MOLECULES, 2017, 22 (07)
[5]   A machine-learning approach to the prediction of oxidative stress in chronic inflammatory disease [J].
de la Villehuchet, A. Magon ;
Brack, M. ;
Dreyfus, G. ;
Oussar, Y. ;
Bonnefont-Rousselot, D. ;
Chapman, M. J. ;
Kontush, A. .
REDOX REPORT, 2009, 14 (01) :23-33
[6]  
Elochukwu C., 2015, EC Nutr., V1, P132
[7]  
Hall M.A., 1999, CORRELATION BASED FE
[8]   Measuring classifier performance: a coherent alternative to the area under the ROC curve [J].
Hand, David J. .
MACHINE LEARNING, 2009, 77 (01) :103-123
[9]   Research on Ensemble Learning [J].
Huang, Faliang ;
Xie, Guoqing ;
Xiao, Ruliang .
2009 INTERNATIONAL CONFERENCE ON ARTIFICIAL INTELLIGENCE AND COMPUTATIONAL INTELLIGENCE, VOL III, PROCEEDINGS, 2009, :249-252
[10]  
Khalid S, 2014, 2014 SCIENCE AND INFORMATION CONFERENCE (SAI), P372, DOI 10.1109/SAI.2014.6918213