scholarly journals Prediction of Drug-Induced Liver Toxicity Using SVM and Optimal Descriptor Sets

2021 ◽  
Vol 22 (15) ◽  
pp. 8073
Author(s):  
Keerthana Jaganathan ◽  
Hilal Tayara ◽  
Kil To Chong
Keyword(s):  
Feature Selection ◽  
Molecular Descriptors ◽  
Liver Toxicity ◽  
Molecular Descriptor ◽  
Quantitative Structure Activity Relationship ◽  
Machine Learning Algorithms ◽  
Superior Performance ◽  
Support Vector ◽  
Drug Induced ◽  
Internal Validation

Drug-induced liver toxicity is one of the significant safety challenges for the patient’s health and the pharmaceutical industry. It causes termination of drug candidates in clinical trials and also the retractions of approved drugs from the market. Thus, it is essential to identify hepatotoxic compounds in the initial stages of drug development process. The purpose of this study is to construct quantitative structure activity relationship models using machine learning algorithms and systematical feature selection methods for molecular descriptor sets. The models were built from a large and diverse set of 1253 drug compounds and were validated internally with 10-fold cross-validation. In this study, we applied a variety of feature selection techniques to extract the optimal subset of descriptors as modeling features to improve the prediction performance. Experimental results suggested that the support vector machine-based classifier had achieved a better classification accuracy with reduced molecular descriptors. The final optimal model provides an accuracy of 0.811, a sensitivity of 0.840, a specificity of 0.783 and Mathew’s correlation coefficient of 0.623 with an internal validation set. Furthermore, this model outperformed the prior studies while evaluated in both the internal and external test sets. The utilization of distinct optimal molecular descriptors as modeling features produce an in silico model with a superior performance.

scholarly journals Recognition Technology of Athlete’s Limb Movement Combined Based on the Integrated Learning Algorithm

2021 ◽  
Vol 2021 ◽  
pp. 1-9
Author(s):  
Fei Tan ◽  
Xiaoqing Xie
Keyword(s):  
Machine Learning ◽  
Feature Selection ◽  
Learning Algorithm ◽  
Human Motion ◽  
Machine Learning Algorithms ◽  
Support Vector ◽  
Recording Device ◽  
Table Tennis ◽  
Movement Recognition ◽  
Random Forest Tree

Human motion recognition based on inertial sensor is a new research direction in the field of pattern recognition. It carries out preprocessing, feature selection, and feature selection by placing inertial sensors on the surface of the human body. Finally, it mainly classifies and recognizes the extracted features of human action. There are many kinds of swing movements in table tennis. Accurately identifying these movement modes is of great significance for swing movement analysis. With the development of artificial intelligence technology, human movement recognition has made many breakthroughs in recent years, from machine learning to deep learning, from wearable sensors to visual sensors. However, there is not much work on movement recognition for table tennis, and the methods are still mainly integrated into the traditional field of machine learning. Therefore, this paper uses an acceleration sensor as a motion recording device for a table tennis disc and explores the three-axis acceleration data of four common swing motions. Traditional machine learning algorithms (decision tree, random forest tree, and support vector) are used to classify the swing motion, and a classification algorithm based on the idea of integration is designed. Experimental results show that the ensemble learning algorithm developed in this paper is better than the traditional machine learning algorithm, and the average recognition accuracy is 91%.

scholarly journals Computational Models Using Multiple Machine Learning Algorithms for Predicting Drug Hepatotoxicity with the DILIrank Dataset

2020 ◽  
Author(s):  
Robert Ancuceanu ◽  
Marilena Viorica Hovanet ◽  
Adriana Iuliana Anghel ◽  
Florentina Furtunescu ◽  
Monica Neagu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Liver Injury ◽  
Computational Models ◽  
Liver Toxicity ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Drug Induced ◽  
Reference Drug ◽  
Drug Induced Liver Injury

Drug induced liver injury (DILI) remains one of the challenges in the safety profile of both authorized drugs and candidate drugs and predicting hepatotoxicity from the chemical structure of a substance remains a challenge worth pursuing, being also coherent with the current tendency for replacing non-clinical tests with in vitro or in silico alternatives. In 2016 a group of researchers from FDA published an improved annotated list of drugs with respect to their DILI risk, constituting “the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans”, DILIrank. This paper is one of the few attempting to predict liver toxicity using the DILIrank dataset. Molecular descriptors were computed with the Dragon 7.0 software, and a variety of feature selection and machine learning algorithms were implemented in the R computing environment. Nested (double) cross-validation was used to externally validate the models selected. A number of 78 models with reasonable performance have been selected and stacked through several approaches, including the building of multiple meta-models. The performance of the stacked models was slightly superior to other models published. The models were applied in a virtual screening exercise on over 100,000 compounds from the ZINC database and about 20% of them were predicted to be non-hepatotoxic.

scholarly journals Techniques for Detecting Malware Traffic: A Comprehensive Approach to Feature Selection and Classification

2021 ◽  
Vol 9 (12) ◽  
pp. 1-10
Author(s):  
Harsha A K
Keyword(s):  
Machine Learning ◽  
Feature Selection ◽  
Random Forest ◽  
Learning Algorithms ◽  
Malware Detection ◽  
Machine Learning Algorithms ◽  
Gradient Boosting ◽  
Support Vector ◽  
Steady Increase ◽  
Extreme Gradient Boosting

Abstract: Since the advent of encryption, there has been a steady increase in malware being transmitted over encrypted networks. Traditional approaches to detect malware like packet content analysis are inefficient in dealing with encrypted data. In the absence of actual packet contents, we can make use of other features like packet size, arrival time, source and destination addresses and other such metadata to detect malware. Such information can be used to train machine learning classifiers in order to classify malicious and benign packets. In this paper, we offer an efficient malware detection approach using classification algorithms in machine learning such as support vector machine, random forest and extreme gradient boosting. We employ an extensive feature selection process to reduce the dimensionality of the chosen dataset. The dataset is then split into training and testing sets. Machine learning algorithms are trained using the training set. These models are then evaluated against the testing set in order to assess their respective performances. We further attempt to tune the hyper parameters of the algorithms, in order to achieve better results. Random forest and extreme gradient boosting algorithms performed exceptionally well in our experiments, resulting in area under the curve values of 0.9928 and 0.9998 respectively. Our work demonstrates that malware traffic can be effectively classified using conventional machine learning algorithms and also shows the importance of dimensionality reduction in such classification problems. Keywords: Malware Detection, Extreme Gradient Boosting, Random Forest, Feature Selection.

scholarly journals Evaluating Variable Selection and Machine Learning Algorithms for Estimating Forest Heights by Combining Lidar and Hyperspectral Data

2020 ◽  
Vol 9 (9) ◽  
pp. 507
Author(s):  
Sanjiwana Arjasakusuma ◽  
Sandiaga Swahyu Kusuma ◽  
Stuart Phinn
Keyword(s):  
Machine Learning ◽  
Feature Selection ◽  
Learning Algorithms ◽  
Principal Component ◽  
Hyperspectral Data ◽  
Machine Learning Algorithms ◽  
Gradient Boosting ◽  
Support Vector ◽  
Forest Height ◽  
Extreme Gradient Boosting

Machine learning has been employed for various mapping and modeling tasks using input variables from different sources of remote sensing data. For feature selection involving high- spatial and spectral dimensionality data, various methods have been developed and incorporated into the machine learning framework to ensure an efficient and optimal computational process. This research aims to assess the accuracy of various feature selection and machine learning methods for estimating forest height using AISA (airborne imaging spectrometer for applications) hyperspectral bands (479 bands) and airborne light detection and ranging (lidar) height metrics (36 metrics), alone and combined. Feature selection and dimensionality reduction using Boruta (BO), principal component analysis (PCA), simulated annealing (SA), and genetic algorithm (GA) in combination with machine learning algorithms such as multivariate adaptive regression spline (MARS), extra trees (ET), support vector regression (SVR) with radial basis function, and extreme gradient boosting (XGB) with trees (XGbtree and XGBdart) and linear (XGBlin) classifiers were evaluated. The results demonstrated that the combinations of BO-XGBdart and BO-SVR delivered the best model performance for estimating tropical forest height by combining lidar and hyperspectral data, with R2 = 0.53 and RMSE = 1.7 m (18.4% of nRMSE and 0.046 m of bias) for BO-XGBdart and R2 = 0.51 and RMSE = 1.8 m (15.8% of nRMSE and −0.244 m of bias) for BO-SVR. Our study also demonstrated the effectiveness of BO for variables selection; it could reduce 95% of the data to select the 29 most important variables from the initial 516 variables from lidar metrics and hyperspectral data.

scholarly journals Linear Support Vector Machines for Prediction of Student Performance in School-Based Education

2020 ◽  
Vol 2020 ◽  
pp. 1-7
Author(s):  
Nalindren Naicker ◽  
Timothy Adeliyi ◽  
Jeanette Wing
Keyword(s):  
Machine Learning ◽  
Support Vector Machines ◽  
Student Performance ◽  
State Of The Art ◽  
Learning Algorithms ◽  
The State ◽  
Machine Learning Algorithms ◽  
Superior Performance ◽  
Support Vector ◽  
Vector Machines

Educational Data Mining (EDM) is a rich research field in computer science. Tools and techniques in EDM are useful to predict student performance which gives practitioners useful insights to develop appropriate intervention strategies to improve pass rates and increase retention. The performance of the state-of-the-art machine learning classifiers is very much dependent on the task at hand. Investigating support vector machines has been used extensively in classification problems; however, the extant of literature shows a gap in the application of linear support vector machines as a predictor of student performance. The aim of this study was to compare the performance of linear support vector machines with the performance of the state-of-the-art classical machine learning algorithms in order to determine the algorithm that would improve prediction of student performance. In this quantitative study, an experimental research design was used. Experiments were set up using feature selection on a publicly available dataset of 1000 alpha-numeric student records. Linear support vector machines benchmarked with ten categorical machine learning algorithms showed superior performance in predicting student performance. The results of this research showed that features like race, gender, and lunch influence performance in mathematics whilst access to lunch was the primary factor which influences reading and writing performance.

scholarly journals Deep Learning on High-Throughput Transcriptomics to Predict Drug-Induced Liver Injury

2020 ◽  
Vol 8 ◽  
Author(s):  
Ting Li ◽  
Weida Tong ◽  
Ruth Roberts ◽  
Zhichao Liu ◽  
Shraddha Thakkar
Keyword(s):  
Deep Learning ◽  
Liver Injury ◽  
High Throughput ◽  
Permutation Test ◽  
Characteristic Curve ◽  
Machine Learning Algorithms ◽  
Attrition Rate ◽  
Support Vector ◽  
Drug Induced ◽  
Drug Induced Liver Injury

Drug-induced liver injury (DILI) is one of the most cited reasons for the high drug attrition rate and drug withdrawal from the market. The accumulated large amount of high throughput transcriptomic profiles and advances in deep learning provide an unprecedented opportunity to improve the suboptimal performance of DILI prediction. In this study, we developed an eight-layer Deep Neural Network (DNN) model for DILI prediction using transcriptomic profiles of human cell lines (LINCS L1000 dataset) with the current largest binary DILI annotation data [i.e., DILI severity and toxicity (DILIst)]. The developed models were evaluated by Monte Carlo cross-validation (MCCV), permutation test, and an independent validation (IV) set. The developed DNN model achieved the area under the receiver operating characteristic curve (AUC) of 0.802 and 0.798, and balanced accuracy of 0.741 and 0.721 for training and an IV set, respectively, outperforming the conventional machine learning algorithms, including K-nearest neighbors (KNN), Support Vector Machine (SVM), and Random Forest (RF). Moreover, the developed DNN model provided a more balanced sensitivity of 0.839 and specificity of 0.603. Besides, we found the developed DNN model had a superior predictive performance for oncology drugs. Also, the functional and network analysis of genes driving the predictions revealed their relevance to the underlying mechanisms of DILI. The proposed DNN model could be a promising tool for early detection of DILI potential in the pre-clinical setting.

scholarly journals Computational Models Using Multiple Machine Learning Algorithms for Predicting Drug Hepatotoxicity with the DILIrank Dataset

2020 ◽  
Vol 21 (6) ◽  
pp. 2114
Author(s):  
Robert Ancuceanu ◽  
Marilena Viorica Hovanet ◽  
Adriana Iuliana Anghel ◽  
Florentina Furtunescu ◽  
Monica Neagu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Liver Injury ◽  
Computational Models ◽  
Liver Toxicity ◽  
Learning Algorithms ◽  
Machine Learning Algorithms ◽  
Drug Induced ◽  
Reference Drug ◽  
Drug Induced Liver Injury

Drug-induced liver injury (DILI) remains one of the challenges in the safety profile of both authorized and candidate drugs, and predicting hepatotoxicity from the chemical structure of a substance remains a task worth pursuing. Such an approach is coherent with the current tendency for replacing non-clinical tests with in vitro or in silico alternatives. In 2016, a group of researchers from the FDA published an improved annotated list of drugs with respect to their DILI risk, constituting “the largest reference drug list ranked by the risk for developing drug-induced liver injury in humans” (DILIrank). This paper is one of the few attempting to predict liver toxicity using the DILIrank dataset. Molecular descriptors were computed with the Dragon 7.0 software, and a variety of feature selection and machine learning algorithms were implemented in the R computing environment. Nested (double) cross-validation was used to externally validate the models selected. A total of 78 models with reasonable performance were selected and stacked through several approaches, including the building of multiple meta-models. The performance of the stacked models was slightly superior to other models published. The models were applied in a virtual screening exercise on over 100,000 compounds from the ZINC database and about 20% of them were predicted to be non-hepatotoxic.

scholarly journals Predicting the DPP-IV Inhibitory ActivitypIC50Based on Their Physicochemical Properties

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Tianhong Gu ◽  
Xiaoyan Yang ◽  
Minjie Li ◽  
Milin Wu ◽  
Qiang Su ◽  
...  
Keyword(s):  
Feature Selection ◽  
Physicochemical Properties ◽  
Inhibitory Activity ◽  
Molecular Descriptors ◽  
Feature Selection Method ◽  
Development Program ◽  
Support Vector ◽  
Training Set ◽  
Second Development ◽  
Dpp Iv

The second development program developed in this work was introduced to obtain physicochemical properties of DPP-IV inhibitors. Based on the computation of molecular descriptors, a two-stage feature selection method called mRMR-BFS (minimum redundancy maximum relevance-backward feature selection) was adopted. Then, the support vector regression (SVR) was used in the establishment of the model to map DPP-IV inhibitors to their corresponding inhibitory activity possible. The squared correlation coefficient for the training set of LOOCV and the test set are 0.815 and 0.884, respectively. An online server for predicting inhibitory activity pIC50of the DPP-IV inhibitors as described in this paper has been given in the introduction.

scholarly journals Diagnostic Performance of 2D and 3D T2WI-Based Radiomics Features With Machine Learning Algorithms to Distinguish Solid Solitary Pulmonary Lesion

2021 ◽  
Vol 11 ◽  
Author(s):  
Qi Wan ◽  
Jiaxuan Zhou ◽  
Xiaoying Xia ◽  
Jianfeng Hu ◽  
Peng Wang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Feature Selection ◽  
Diagnostic Performance ◽  
Feature Selection Method ◽  
Machine Learning Algorithms ◽  
Support Vector ◽  
Learning Approaches ◽  
Selection Methods ◽  
Linear Discriminant ◽  
2D And 3D

ObjectiveTo evaluate the performance of 2D and 3D radiomics features with different machine learning approaches to classify SPLs based on magnetic resonance(MR) T2 weighted imaging (T2WI).Material and MethodsA total of 132 patients with pathologically confirmed SPLs were examined and randomly divided into training (n = 92) and test datasets (n = 40). A total of 1692 3D and 1231 2D radiomics features per patient were extracted. Both radiomics features and clinical data were evaluated. A total of 1260 classification models, comprising 3 normalization methods, 2 dimension reduction algorithms, 3 feature selection methods, and 10 classifiers with 7 different feature numbers (confined to 3–9), were compared. The ten-fold cross-validation on the training dataset was applied to choose the candidate final model. The area under the receiver operating characteristic curve (AUC), precision-recall plot, and Matthews Correlation Coefficient were used to evaluate the performance of machine learning approaches.ResultsThe 3D features were significantly superior to 2D features, showing much more machine learning combinations with AUC greater than 0.7 in both validation and test groups (129 vs. 11). The feature selection method Analysis of Variance(ANOVA), Recursive Feature Elimination(RFE) and the classifier Logistic Regression(LR), Linear Discriminant Analysis(LDA), Support Vector Machine(SVM), Gaussian Process(GP) had relatively better performance. The best performance of 3D radiomics features in the test dataset (AUC = 0.824, AUC-PR = 0.927, MCC = 0.514) was higher than that of 2D features (AUC = 0.740, AUC-PR = 0.846, MCC = 0.404). The joint 3D and 2D features (AUC=0.813, AUC-PR = 0.926, MCC = 0.563) showed similar results as 3D features. Incorporating clinical features with 3D and 2D radiomics features slightly improved the AUC to 0.836 (AUC-PR = 0.918, MCC = 0.620) and 0.780 (AUC-PR = 0.900, MCC = 0.574), respectively.ConclusionsAfter algorithm optimization, 2D feature-based radiomics models yield favorable results in differentiating malignant and benign SPLs, but 3D features are still preferred because of the availability of more machine learning algorithmic combinations with better performance. Feature selection methods ANOVA and RFE, and classifier LR, LDA, SVM and GP are more likely to demonstrate better diagnostic performance for 3D features in the current study.

scholarly journals A Hybrid Feature Selection Method for Improve the Accuracy of Medical Classification Process

2021 ◽  
Vol 11 (1) ◽  
pp. 50-55
Author(s):  
Maria Mohammad Yousef ◽  
Keyword(s):  
Machine Learning ◽  
Feature Selection ◽  
Dimensionality Reduction ◽  
Classification Accuracy ◽  
Fitness Function ◽  
Machine Learning Algorithms ◽  
Feature Subset Selection ◽  
High Dimensionality ◽  
Support Vector ◽  
Feature Subset

Generally, medical dataset classification has become one of the biggest problems in data mining research. Every database has a given number of features but it is observed that some of these features can be redundant and can be harmful as well as disrupt the process of classification and this problem is known as a high dimensionality problem. Dimensionality reduction in data preprocessing is critical for increasing the performance of machine learning algorithms. Besides the contribution of feature subset selection in dimensionality reduction gives a significant improvement in classification accuracy. In this paper, we proposed a new hybrid feature selection approach based on (GA assisted by KNN) to deal with issues of high dimensionality in biomedical data classification. The proposed method first applies the combination between GA and KNN for feature selection to find the optimal subset of features where the classification accuracy of the k-Nearest Neighbor (kNN) method is used as the fitness function for GA. After selecting the best-suggested subset of features, Support Vector Machine (SVM) are used as the classifiers. The proposed method experiments on five medical datasets of the UCI Machine Learning Repository. It is noted that the suggested technique performs admirably on these databases, achieving higher classification accuracy while using fewer features.

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