scholarly journals Applying Machine Learning Techniques for Classifying Cyclin-Dependent Kinase Inhibitors

2018 ◽  
Vol 9 (11) ◽  
Author(s):  
Ibrahim Z. Abdelbaky ◽  
Ahmed F. ◽  
Amr A.
Keyword(s):  
Machine Learning ◽  
Kinase Inhibitors ◽  
Machine Learning Techniques ◽  
Cyclin Dependent Kinase ◽  
Learning Techniques

Application of Machine Learning Techniques to Predict Binding Affinity for Drug Targets: A Study of Cyclin-Dependent Kinase 2

2020 ◽  
Vol 28 (2) ◽  
pp. 253-265 ◽  
Author(s):  
Gabriela Bitencourt-Ferreira ◽  
Amauri Duarte da Silva ◽  
Walter Filgueira de Azevedo
Keyword(s):  
Machine Learning ◽  
Binding Affinity ◽  
Predictive Performance ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Scoring Functions ◽  
Cyclin Dependent Kinase ◽  
Learning Models ◽  
Learning Techniques ◽  
Machine Learning Models

Background: The elucidation of the structure of cyclin-dependent kinase 2 (CDK2) made it possible to develop targeted scoring functions for virtual screening aimed to identify new inhibitors for this enzyme. CDK2 is a protein target for the development of drugs intended to modulate cellcycle progression and control. Such drugs have potential anticancer activities. Objective: Our goal here is to review recent applications of machine learning methods to predict ligand- binding affinity for protein targets. To assess the predictive performance of classical scoring functions and targeted scoring functions, we focused our analysis on CDK2 structures. Methods: We have experimental structural data for hundreds of binary complexes of CDK2 with different ligands, many of them with inhibition constant information. We investigate here computational methods to calculate the binding affinity of CDK2 through classical scoring functions and machine- learning models. Results: Analysis of the predictive performance of classical scoring functions available in docking programs such as Molegro Virtual Docker, AutoDock4, and Autodock Vina indicated that these methods failed to predict binding affinity with significant correlation with experimental data. Targeted scoring functions developed through supervised machine learning techniques showed a significant correlation with experimental data. Conclusion: Here, we described the application of supervised machine learning techniques to generate a scoring function to predict binding affinity. Machine learning models showed superior predictive performance when compared with classical scoring functions. Analysis of the computational models obtained through machine learning could capture essential structural features responsible for binding affinity against CDK2.

Analysis of Kinase Inhibitors and Druggability of Kinase-Targets Using Machine Learning Techniques

2012 ◽  
pp. 155-165
Author(s):  
S. Prasanthi ◽  
S.Durga Bhavani ◽  
T. Sobha Rani ◽  
Raju S. Bapi
Keyword(s):  
Machine Learning ◽  
Decision Tree ◽  
Kinase Inhibitors ◽  
Kinase Inhibitor ◽  
Classification Problem ◽  
Machine Learning Techniques ◽  
Learning Approaches ◽  
Decision Tree Classifier ◽  
Data Set ◽  
Learning Techniques

Vast majority of successful drugs or inhibitors achieve their activity by binding to, and modifying the activity of a protein leading to the concept of druggability. A target protein is druggable if it has the potential to bind the drug-like molecules. Hence kinase inhibitors need to be studied to understand the specificity of a kinase inhibitor in choosing a particular kinase target. In this paper we focus on human kinase drug target sequences since kinases are known to be potential drug targets. Also we do a preliminary analysis of kinase inhibitors in order to study the problem in the protein-ligand space in future. The identification of druggable kinases is treated as a classification problem in which druggable kinases are taken as positive data set and non-druggable kinases are chosen as negative data set. The classification problem is addressed using machine learning techniques like support vector machine (SVM) and decision tree (DT) and using sequence-specific features. One of the challenges of this classification problem is due to the unbalanced data with only 48 druggable kinases available against 509 non-drugggable kinases present at Uniprot. The accuracy of the decision tree classifier obtained is 57.65 which is not satisfactory. A two-tier architecture of decision trees is carefully designed such that recognition on the non-druggable dataset also gets improved. Thus the overall model is shown to achieve a final performance accuracy of 88.37. To the best of our knowledge, kinase druggability prediction using machine learning approaches has not been reported in literature.

Supervised machine learning techniques to predict binding affinity. A study for cyclin-dependent kinase 2

2017 ◽  
Vol 494 (1-2) ◽  
pp. 305-310 ◽  
Author(s):  
Maurício Boff de Ávila ◽  
Mariana Morrone Xavier ◽  
Val Oliveira Pintro ◽  
Walter Filgueira de Azevedo
Keyword(s):  
Machine Learning ◽  
Binding Affinity ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Cyclin Dependent Kinase ◽  
Learning Techniques

Analysis of Kinase Inhibitors and Druggability of Kinase-Targets Using Machine Learning Techniques

2013 ◽  
pp. 937-947
Author(s):  
S. Prasanthi ◽  
S.Durga Bhavani ◽  
T. Sobha Rani ◽  
Raju S. Bapi
Keyword(s):  
Machine Learning ◽  
Decision Tree ◽  
Kinase Inhibitors ◽  
Kinase Inhibitor ◽  
Classification Problem ◽  
Machine Learning Techniques ◽  
Learning Approaches ◽  
Decision Tree Classifier ◽  
Data Set ◽  
Learning Techniques

Vast majority of successful drugs or inhibitors achieve their activity by binding to, and modifying the activity of a protein leading to the concept of druggability. A target protein is druggable if it has the potential to bind the drug-like molecules. Hence kinase inhibitors need to be studied to understand the specificity of a kinase inhibitor in choosing a particular kinase target. In this paper we focus on human kinase drug target sequences since kinases are known to be potential drug targets. Also we do a preliminary analysis of kinase inhibitors in order to study the problem in the protein-ligand space in future. The identification of druggable kinases is treated as a classification problem in which druggable kinases are taken as positive data set and non-druggable kinases are chosen as negative data set. The classification problem is addressed using machine learning techniques like support vector machine (SVM) and decision tree (DT) and using sequence-specific features. One of the challenges of this classification problem is due to the unbalanced data with only 48 druggable kinases available against 509 non-drugggable kinases present at Uniprot. The accuracy of the decision tree classifier obtained is 57.65 which is not satisfactory. A two-tier architecture of decision trees is carefully designed such that recognition on the non-druggable dataset also gets improved. Thus the overall model is shown to achieve a final performance accuracy of 88.37. To the best of our knowledge, kinase druggability prediction using machine learning approaches has not been reported in literature.

Using machine learning techniques to reduce data annotation time

2006 ◽  
Author(s):  
Christopher Schreiner ◽  
Kari Torkkola ◽  
Mike Gardner ◽  
Keshu Zhang
Keyword(s):  
Machine Learning ◽  
Machine Learning Techniques ◽  
Data Annotation ◽  
Learning Techniques

Using Machine Learning Algorithms on Prediction of Stock Price

2020 ◽  
Vol 12 (2) ◽  
pp. 84-99
Author(s):  
Li-Pang Chen
Keyword(s):  
Machine Learning ◽  
Stock Price ◽  
Short Term Memory ◽  
Machine Learning Algorithms ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
Short Term ◽  
Learning Techniques ◽  
Historical Database ◽  
Long Short Term Memory

In this paper, we investigate analysis and prediction of the time-dependent data. We focus our attention on four different stocks are selected from Yahoo Finance historical database. To build up models and predict the future stock price, we consider three different machine learning techniques including Long Short-Term Memory (LSTM), Convolutional Neural Networks (CNN) and Support Vector Regression (SVR). By treating close price, open price, daily low, daily high, adjusted close price, and volume of trades as predictors in machine learning methods, it can be shown that the prediction accuracy is improved.

389-P: Ability for Detecting or Predicting Hypoglycemia with the Aid of Machine Learning Techniques: A Meta-analysis

Diabetes ◽  
2020 ◽  
Vol 69 (Supplement 1) ◽  
pp. 389-P
Author(s):  
SATORU KODAMA ◽  
MAYUKO H. YAMADA ◽  
YUTA YAGUCHI ◽  
MASARU KITAZAWA ◽  
MASANORI KANEKO ◽  
...  
Keyword(s):  
Machine Learning ◽  
Meta Analysis ◽  
Machine Learning Techniques ◽  
Learning Techniques

A Comparative Study of Different Machine Learning Algorithms for Disease Prediction

2017 ◽  
Vol 7 (7) ◽  
pp. 172
Author(s):  
Anantvir Singh Romana
Keyword(s):  
Machine Learning ◽  
Subsequent Treatment ◽  
Machine Learning Algorithms ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
Disease Prediction ◽  
Classification Problems ◽  
Learning Techniques ◽  
Neural Network Classifiers ◽  
Diagnostic Detection

Accurate diagnostic detection of the disease in a patient is critical and may alter the subsequent treatment and increase the chances of survival rate. Machine learning techniques have been instrumental in disease detection and are currently being used in various classification problems due to their accurate prediction performance. Various techniques may provide different desired accuracies and it is therefore imperative to use the most suitable method which provides the best desired results. This research seeks to provide comparative analysis of Support Vector Machine, Naïve bayes, J48 Decision Tree and neural network classifiers breast cancer and diabetes datsets.

Sign in / Sign up

Export Citation Format

Share Document