Prediction of Anti-Malarial Activity Based on Deep Belief Network

2018 ◽  
Vol 17 (03) ◽  
pp. 1850012
Author(s):  
Shengwei Tian ◽  
Yilin Yan ◽  
Long Yu ◽  
Mei Wang ◽  
Li Li
Keyword(s):  
Machine Learning ◽  
Drug Discovery ◽  
Deep Belief Network ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Belief Network ◽  
Deep Architecture ◽  
Proposed Model ◽  
Stable Performance ◽  
The Cost

Malaria is a kind of disease that greatly threatens human health. Nearly half of the world’s population is at risk of malaria. Anti-malarial drugs which are sought, developed and synthesized keep malaria under control, having received increasing attention in drug discovery field. Machine learning techniques have been used widely in drug research and development. On the basis of semi-supervised machine learning for molecular descriptions, this research develops a multilayer deep belief network (DBN) that can be used to identify whether compounds have the anti-malarial activity. Firstly, the influence of feature dimensions on predicting accuracy is discussed. Furthermore, the proposed model is applied to contrast shallow machine learning and supervised machine learning with the similar deep architecture. The research results show that the proposed model can predict anti-malarial activity accurately. The stable performance on the evaluation metrics confirms the practicability of our model. The proposed DBN model performs better than other shallow supervised models and deep supervised models. Moreover, it could be applied to reduce the cost and the time of drug discovery.

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.

scholarly journals Predictive Modelling of Employee Turnover in Indian IT Industry Using Machine Learning Techniques

2019 ◽  
Vol 23 (1) ◽  
pp. 12-21 ◽  
Author(s):  
Shikha N. Khera ◽  
Divya
Keyword(s):  
Machine Learning ◽  
Learning Algorithm ◽  
Confusion Matrix ◽  
Predictive Modelling ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
It Industry ◽  
Knowledge Based ◽  
Employee Attrition

Information technology (IT) industry in India has been facing a systemic issue of high attrition in the past few years, resulting in monetary and knowledge-based loses to the companies. The aim of this research is to develop a model to predict employee attrition and provide the organizations opportunities to address any issue and improve retention. Predictive model was developed based on supervised machine learning algorithm, support vector machine (SVM). Archival employee data (consisting of 22 input features) were collected from Human Resource databases of three IT companies in India, including their employment status (response variable) at the time of collection. Accuracy results from the confusion matrix for the SVM model showed that the model has an accuracy of 85 per cent. Also, results show that the model performs better in predicting who will leave the firm as compared to predicting who will not leave the company.

scholarly journals Local mortality estimates during the COVID-19 pandemic in Italy

2021 ◽  
Author(s):  
Augusto Cerqua ◽  
Roberta Di Stefano ◽  
Marco Letta ◽  
Sara Miccoli
Keyword(s):  
Machine Learning ◽  
Excess Mortality ◽  
Control Method ◽  
Local Level ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Mortality Data ◽  
Official Method ◽  
Learning Techniques ◽  
Mortality Estimates

AbstractEstimates of the real death toll of the COVID-19 pandemic have proven to be problematic in many countries, Italy being no exception. Mortality estimates at the local level are even more uncertain as they require stringent conditions, such as granularity and accuracy of the data at hand, which are rarely met. The “official” approach adopted by public institutions to estimate the “excess mortality” during the pandemic draws on a comparison between observed all-cause mortality data for 2020 and averages of mortality figures in the past years for the same period. In this paper, we apply the recently developed machine learning control method to build a more realistic counterfactual scenario of mortality in the absence of COVID-19. We demonstrate that supervised machine learning techniques outperform the official method by substantially improving the prediction accuracy of the local mortality in “ordinary” years, especially in small- and medium-sized municipalities. We then apply the best-performing algorithms to derive estimates of local excess mortality for the period between February and September 2020. Such estimates allow us to provide insights about the demographic evolution of the first wave of the pandemic throughout the country. To help improve diagnostic and monitoring efforts, our dataset is freely available to the research community.

scholarly journals Supervised Machine Learning Techniques: An Overview with Applications to Banking

2021 ◽  
Author(s):  
Linwei Hu ◽  
Jie Chen ◽  
Joel Vaughan ◽  
Soroush Aramideh ◽  
Hanyu Yang ◽  
...  
Keyword(s):  
Machine Learning ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Learning Techniques

scholarly journals Leveraging Road Characteristics and Contributor Behaviour for Assessing Road Type Quality in OSM

2021 ◽  
Vol 10 (7) ◽  
pp. 436
Author(s):  
Amerah Alghanim ◽  
Musfira Jilani ◽  
Michela Bertolotto ◽  
Gavin McArdle
Keyword(s):  
Machine Learning ◽  
Spatial Data ◽  
Classification Accuracy ◽  
Supervised Machine Learning ◽  
Machine Learning Techniques ◽  
Data Set ◽  
Semantic Inference ◽  
Road Type ◽  
The Impact

Volunteered Geographic Information (VGI) is often collected by non-expert users. This raises concerns about the quality and veracity of such data. There has been much effort to understand and quantify the quality of VGI. Extrinsic measures which compare VGI to authoritative data sources such as National Mapping Agencies are common but the cost and slow update frequency of such data hinder the task. On the other hand, intrinsic measures which compare the data to heuristics or models built from the VGI data are becoming increasingly popular. Supervised machine learning techniques are particularly suitable for intrinsic measures of quality where they can infer and predict the properties of spatial data. In this article we are interested in assessing the quality of semantic information, such as the road type, associated with data in OpenStreetMap (OSM). We have developed a machine learning approach which utilises new intrinsic input features collected from the VGI dataset. Specifically, using our proposed novel approach we obtained an average classification accuracy of 84.12%. This result outperforms existing techniques on the same semantic inference task. The trustworthiness of the data used for developing and training machine learning models is important. To address this issue we have also developed a new measure for this using direct and indirect characteristics of OSM data such as its edit history along with an assessment of the users who contributed the data. An evaluation of the impact of data determined to be trustworthy within the machine learning model shows that the trusted data collected with the new approach improves the prediction accuracy of our machine learning technique. Specifically, our results demonstrate that the classification accuracy of our developed model is 87.75% when applied to a trusted dataset and 57.98% when applied to an untrusted dataset. Consequently, such results can be used to assess the quality of OSM and suggest improvements to the data set.

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