Enhanced Drug-Drug Interaction Forecasting Through Advanced Ensemble Deep Learning Models
Ontology highlight
ABSTRACT:
ORGANISM(S): Homo sapiens (human)
SUBMITTER:
PROVIDER: S-BSST1416 | biostudies-other |
REPOSITORIES: biostudies-other
Similar Datasets
Project description:Protein interactions play an essential role in studying living systems and life phenomena. A considerable amount of literature has been published on analyzing and predicting protein interactions, such as support vector machine method, homology-based method and similarity-based method, each has its pros and cons. Most existing methods for predicting protein interactions require prior domain knowledge, making it difficult to effectively extract protein features. Single method is dissatisfactory in predicting protein interactions, declaring the need for a comprehensive method that combines the advantages of various methods. On this basis, a deep ensemble learning method called EnAmDNN (Ensemble Deep Neural Networks with Attention Mechanism) is proposed to predict protein interactions which is an appropriate candidate for comprehensive learning, combining multiple models, and considering the advantages of various methods. Particularly, it encode protein sequences by the local descriptor, auto covariance, conjoint triad, pseudo amino acid composition and combine the vector representation of each protein in the protein interaction network. Then it takes advantage of the multi-layer convolutional neural networks to automatically extract protein features and construct an attention mechanism to analyze deep-seated relationships between proteins. We set up four different structures of deep learning models. In the ensemble learning model, second layer data sets are generated with five-fold cross validation from basic learners, then predict the protein interaction network by combining 16 models. Results on five independent PPI data sets demonstrate that EnAmDNN achieves superior prediction performance than other comparing methods.
| S-EPMC7215070 | biostudies-literature
Project description:In this work the applicability of an ensemble of population and machine learning models to predict the evolution of the COVID-19 pandemic in Spain is evaluated, relying solely on public datasets. Firstly, using only incidence data, we trained machine learning models and adjusted classical ODE-based population models, especially suited to capture long term trends. As a novel approach, we then made an ensemble of these two families of models in order to obtain a more robust and accurate prediction. We then proceed to improve machine learning models by adding more input features: vaccination, human mobility and weather conditions. However, these improvements did not translate to the overall ensemble, as the different model families had also different prediction patterns. Additionally, machine learning models degraded when new COVID variants appeared after training. We finally used Shapley Additive Explanation values to discern the relative importance of the different input features for the machine learning models' predictions. The conclusion of this work is that the ensemble of machine learning models and population models can be a promising alternative to SEIR-like compartmental models, especially given that the former do not need data from recovered patients, which are hard to collect and generally unavailable.
| S-EPMC10127188 | biostudies-literature
Project description:BackgroundThe continuous increase in carbon dioxide (CO2) emissions from fuel vehicles generates a greenhouse effect in the atmosphere, which has a negative impact on global warming and climate change and raises serious concerns about environmental sustainability. Therefore, research on estimating and reducing vehicle CO2 emissions is crucial in promoting environmental sustainability and reducing greenhouse gas emissions in the atmosphere.MethodsThis study performed a comparative regression analysis using 18 different regression algorithms based on machine learning, ensemble learning, and deep learning paradigms to evaluate and predict CO2 emissions from fuel vehicles. The performance of each algorithm was evaluated using metrics including R2, Adjusted R2, root mean square error (RMSE), and runtime.ResultsThe findings revealed that ensemble learning methods have higher prediction accuracy and lower error rates. Ensemble learning algorithms that included Extreme Gradient Boosting (XGB), Random Forest, and Light Gradient-Boosting Machine (LGBM) demonstrated high R2 and low RMSE values. As a result, these ensemble learning-based algorithms were discovered to be the most effective methods of predicting CO2 emissions. Although deep learning models with complex structures, such as the convolutional neural network (CNN), deep neural network (DNN) and gated recurrent unit (GRU), achieved high R2 values, it was discovered that they take longer to train and require more computational resources. The methodology and findings of our research provide a number of important implications for the different stakeholders striving for environmental sustainability and an ecological world.
| S-EPMC11323052 | biostudies-literature
Project description:Drug discovery is an expensive, lengthy, and sometimes dangerous process. The ability to make accurate computational predictions of drug binding would greatly improve the cost-effectiveness and safety of drug discovery and development. This study incorporates ensemble docking, the use of multiple protein conformations extracted from a molecular dynamics trajectory to perform docking calculations, with additional biomedical data sources and machine learning algorithms to improve the prediction of drug binding. We found that we can greatly increase the classification accuracy of an active vs a decoy compound using these methods over docking scores alone. The best results seen here come from having an individual protein conformation that produces binding features that correlate well with the active vs. decoy classification, in which case we achieve over 99% accuracy. The ability to confidently make accurate predictions on drug binding would allow for computational polypharamacological networks with insights into side-effect prediction, drug-repurposing, and drug efficacy.
| S-EPMC5961778 | biostudies-literature
Project description:The pandemic of novel coronavirus disease 2019 (Covid-19) has left the world to a standstill by creating a calamitous situation. To mitigate this devastating effect the inception of artificial intelligence into medical health care is mandatory. This study aims to present the educational perspective of Covid-19 and forecast the number of confirmed and death cases in the USA, India, and Brazil along with the discussion of endothelial dysfunction in epithelial cells and Angiotensin-Converting Enzyme 2 receptor (ACE2) with the Covid-19. Three different deep learning based experimental setups have been framed to forecast Covid-19. Models are (i) Bi-directional Long Short Term Memory (LSTM) (ii) Convolutional LSTM (iii) Proposed ensemble of Convolutional and Bi-directional LSTM network are known as CoBiD-Net ensemble. The educational perspective of Covid-19 has been given along with an architectural discussion of multi-organ failure due to intrusion of Covid-19 with the cell receptors of the human body. Different classification metrics have been calculated using all three models. Proposed CoBiD-Net ensemble model outperforms the other two models with respect to accuracy and mean absolute percentage error (MAPE). Using CoBiD-Net ensemble, accuracy for Covid-19 cases ranges from 98.10 to 99.13% with MAPE ranges from 0.87 to 1.90. This study will help the countries to know the severity of Covid-19 concerning education in the future along with forecasting of Covid-19 cases and human body interaction with the Covid-19 to make it the self-replicating phenomena. Supplementary Information The online version contains supplementary material available at 10.1007/s41324-021-00408-3.
| S-EPMC8196282 | biostudies-literature
Project description:BACKGROUND:Adverse drug reactions (ADRs) are unintended and harmful reactions caused by normal uses of drugs. Predicting and preventing ADRs in the early stage of the drug development pipeline can help to enhance drug safety and reduce financial costs. METHODS:In this paper, we developed machine learning models including a deep learning framework which can simultaneously predict ADRs and identify the molecular substructures associated with those ADRs without defining the substructures a-priori. RESULTS:We evaluated the performance of our model with ten different state-of-the-art fingerprint models and found that neural fingerprints from the deep learning model outperformed all other methods in predicting ADRs. Via feature analysis on drug structures, we identified important molecular substructures that are associated with specific ADRs and assessed their associations via statistical analysis. CONCLUSIONS:The deep learning model with feature analysis, substructure identification, and statistical assessment provides a promising solution for identifying risky components within molecular structures and can potentially help to improve drug safety evaluation.
| S-EPMC6300887 | biostudies-other
Project description:ObjectiveAutism spectrum disorder (ASD) is a complex neurodevelopmental condition influenced by various genetic and environmental factors. Currently, there is no definitive clinical test, such as a blood analysis or brain scan, for early diagnosis. The objective of this study is to develop a computational model that predicts ASD driver genes in the early stages using genomic data, aiming to enhance early diagnosis and intervention.MethodsThis study utilized a benchmark genomic dataset, which was processed using feature extraction techniques to identify relevant genetic patterns. Several ensemble classification methods, including Extreme Gradient Boosting, Random Forest, Light Gradient Boosting Machine, ExtraTrees, and a stacked ensemble of classifiers, were applied to assess the predictive power of the genomic features. TheEnsemble Model Predictor for Autism Spectrum Disorder (eNSMBL-PASD) model was rigorously validated using multiple performance metrics such as accuracy, sensitivity, specificity, and Mathew's correlation coefficient.ResultsThe proposed model demonstrated superior performance across various validation techniques. The self-consistency test achieved 100% accuracy, while the independent set and cross-validation tests yielded 91% and 87% accuracy, respectively. These results highlight the model's robustness and reliability in predicting ASD-related genes.ConclusionThe eNSMBL-PASD model provides a promising tool for the early detection of ASD by identifying genetic markers associated with the disorder. In the future, this model has the potential to assist healthcare professionals, particularly doctors and psychologists, in diagnosing and formulating treatment plans for ASD at its earliest stages.
| S-EPMC11770729 | biostudies-literature
Project description:The COVID-19 pandemic continues to have major impact to health and medical infrastructure, economy, and agriculture. Prominent computational and mathematical models have been unreliable due to the complexity of the spread of infections. Moreover, lack of data collection and reporting makes modelling attempts difficult and unreliable. Hence, we need to re-look at the situation with reliable data sources and innovative forecasting models. Deep learning models such as recurrent neural networks are well suited for modelling spatiotemporal sequences. In this paper, we apply recurrent neural networks such as long short term memory (LSTM), bidirectional LSTM, and encoder-decoder LSTM models for multi-step (short-term) COVID-19 infection forecasting. We select Indian states with COVID-19 hotpots and capture the first (2020) and second (2021) wave of infections and provide two months ahead forecast. Our model predicts that the likelihood of another wave of infections in October and November 2021 is low; however, the authorities need to be vigilant given emerging variants of the virus. The accuracy of the predictions motivate the application of the method in other countries and regions. Nevertheless, the challenges in modelling remain due to the reliability of data and difficulties in capturing factors such as population density, logistics, and social aspects such as culture and lifestyle.
| S-EPMC8797257 | biostudies-literature
Project description:The prediction of drug-target interactions (DTIs) is a vital step in drug discovery. The success of machine learning and deep learning methods in accurately predicting DTIs plays a huge role in drug discovery. However, when dealing with learning algorithms, the datasets used are usually highly dimensional and extremely imbalanced. To solve this issue, the dataset must be resampled accordingly. In this paper, we have compared several data resampling techniques to overcome class imbalance in machine learning methods as well as to study the effectiveness of deep learning methods in overcoming class imbalance in DTI prediction in terms of binary classification using ten (10) cancer-related activity classes from BindingDB. It is found that the use of Random Undersampling (RUS) in predicting DTIs severely affects the performance of a model, especially when the dataset is highly imbalanced, thus, rendering RUS unreliable. It is also found that SVM-SMOTE can be used as a go-to resampling method when paired with the Random Forest and Gaussian Naïve Bayes classifiers, whereby a high F1 score is recorded for all activity classes that are severely and moderately imbalanced. Additionally, the deep learning method called Multilayer Perceptron recorded high F1 scores for all activity classes even when no resampling method was applied.
| S-EPMC9964614 | biostudies-literature
Project description:Drug-target interaction (DTI) prediction is a crucial step in drug discovery and repositioning as it reduces experimental validation costs if done right. Thus, developing in-silico methods to predict potential DTI has become a competitive research niche, with one of its main focuses being improving the prediction accuracy. Using machine learning (ML) models for this task, specifically network-based approaches, is effective and has shown great advantages over the other computational methods. However, ML model development involves upstream hand-crafted feature extraction and other processes that impact prediction accuracy. Thus, network-based representation learning techniques that provide automated feature extraction combined with traditional ML classifiers dealing with downstream link prediction tasks may be better-suited paradigms. Here, we present such a method, DTi2Vec, which identifies DTIs using network representation learning and ensemble learning techniques. DTi2Vec constructs the heterogeneous network, and then it automatically generates features for each drug and target using the nodes embedding technique. DTi2Vec demonstrated its ability in drug-target link prediction compared to several state-of-the-art network-based methods, using four benchmark datasets and large-scale data compiled from DrugBank. DTi2Vec showed a statistically significant increase in the prediction performances in terms of AUPR. We verified the "novel" predicted DTIs using several databases and scientific literature. DTi2Vec is a simple yet effective method that provides high DTI prediction performance while being scalable and efficient in computation, translating into a powerful drug repositioning tool.
| S-EPMC8459562 | biostudies-literature