ICOVID: interpretable deep learning framework for early recovery-time prediction of COVID-19 patients.
Ontology highlight
ABSTRACT:
SUBMITTER: Wang J
PROVIDER: S-EPMC8367981 | biostudies-literature |
REPOSITORIES: biostudies-literature
Similar Datasets
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:With the onset of the COVID-19 pandemic, quantifying the condition of positively diagnosed patients is of paramount importance. Chest CT scans can be used to measure the severity of a lung infection and the isolate involvement sites in order to increase awareness of a patient's disease progression. In this work, we developed a deep learning framework for lung infection severity prediction. To this end, we collected a dataset of 232 chest CT scans and involved two public datasets with an additional 59 scans for our model's training and used two external test sets with 21 scans for evaluation. On an input chest Computer Tomography (CT) scan, our framework, in parallel, performs a lung lobe segmentation utilizing a pre-trained model and infection segmentation using three distinct trained SE-ResNet18 based U-Net models, one for each of the axial, coronal, and sagittal views. By having the lobe and infection segmentation masks, we calculate the infection severity percentage in each lobe and classify that percentage into 6 categories of infection severity score using a k-nearest neighbors (k-NN) model. The lobe segmentation model achieved a Dice Similarity Score (DSC) in the range of [0.918, 0.981] for different lung lobes and our infection segmentation models gained DSC scores of 0.7254 and 0.7105 on our two test sets, respectfully. Similarly, two resident radiologists were assigned the same infection segmentation tasks, for which they obtained a DSC score of 0.7281 and 0.6693 on the two test sets. At last, performance on infection severity score over the entire test datasets was calculated, for which the framework's resulted in a Mean Absolute Error (MAE) of 0.505 ± 0.029, while the resident radiologists' was 0.571 ± 0.039.
| S-EPMC9428758 | biostudies-literature
Project description:Automating retrosynthesis with artificial intelligence expedites organic chemistry research in digital laboratories. However, most existing deep-learning approaches are hard to explain, like a "black box" with few insights. Here, we propose RetroExplainer, formulizing the retrosynthesis task into a molecular assembly process, containing several retrosynthetic actions guided by deep learning. To guarantee a robust performance of our model, we propose three units: a multi-sense and multi-scale Graph Transformer, structure-aware contrastive learning, and dynamic adaptive multi-task learning. The results on 12 large-scale benchmark datasets demonstrate the effectiveness of RetroExplainer, which outperforms the state-of-the-art single-step retrosynthesis approaches. In addition, the molecular assembly process renders our model with good interpretability, allowing for transparent decision-making and quantitative attribution. When extended to multi-step retrosynthesis planning, RetroExplainer has identified 101 pathways, in which 86.9% of the single reactions correspond to those already reported in the literature. As a result, RetroExplainer is expected to offer valuable insights for reliable, high-throughput, and high-quality organic synthesis in drug development.
| S-EPMC10547708 | biostudies-literature
Project description:The global healthcare system is being overburdened by an increasing number of COVID-19 patients. Physicians are having difficulty allocating resources and focusing their attention on high-risk patients, partly due to the difficulty in identifying high-risk patients early. COVID-19 hospitalizations require specialized treatment capabilities and can cause a burden on healthcare resources. Estimating future hospitalization of COVID-19 patients is, therefore, crucial to saving lives. In this paper, an interpretable deep learning model is developed to predict intensive care unit (ICU) admission and mortality of COVID-19 patients. The study comprised of patients from the Stony Brook University Hospital, with patient information such as demographics, comorbidities, symptoms, vital signs, and laboratory tests recorded. The top three predictors of ICU admission were ferritin, diarrhoea, and alamine aminotransferase, and the top predictors for mortality were COPD, ferritin, and myalgia. The proposed model predicted ICU admission with an AUC score of 88.3% and predicted mortality with an AUC score of 96.3%. The proposed model was evaluated against existing model in the literature which achieved an AUC of 72.8% in predicting ICU admission and achieved an AUC of 84.4% in predicting mortality. It can clearly be seen that the model proposed in this paper shows superiority over existing models. The proposed model has the potential to provide tools to frontline doctors to help classify patients in time-bound and resource-limited scenarios.
| S-EPMC9044277 | biostudies-literature
Project description:Therapeutic antibodies make up a rapidly growing segment of the biologics market. However, rational design of antibodies is hindered by reliance on experimental methods for determining antibody structures. Here, we present DeepAb, a deep learning method for predicting accurate antibody FV structures from sequence. We evaluate DeepAb on a set of structurally diverse, therapeutically relevant antibodies and find that our method consistently outperforms the leading alternatives. Previous deep learning methods have operated as "black boxes" and offered few insights into their predictions. By introducing a directly interpretable attention mechanism, we show our network attends to physically important residue pairs (e.g., proximal aromatics and key hydrogen bonding interactions). Finally, we present a novel mutant scoring metric derived from network confidence and show that for a particular antibody, all eight of the top-ranked mutations improve binding affinity. This model will be useful for a broad range of antibody prediction and design tasks.
| S-EPMC8848015 | biostudies-literature
Project description:Coronaviruses have affected the lives of people around the world. Increasingly, studies have indicated that the virus is mutating and becoming more contagious. Hence, the pressing priority is to swiftly and accurately predict patient outcomes. In addition, physicians and patients increasingly need interpretability when building machine models in healthcare. We propose an interpretable machine framework(KISM) that can diagnose and prognose patients based on blood test datasets. First, we use k-nearest neighbors, isolated forests, and SMOTE to pre-process the original blood test datasets. Seven machine learning tools Support Vector Machine, Extra Tree, Random Forest, Gradient Boosting Decision Tree, eXtreme Gradient Boosting, Logistic Regression, and ensemble learning were then used to diagnose and predict COVID-19. In addition, we used SHAP and scikit-learn post-hoc interpretability to report feature importance, allowing healthcare professionals and artificial intelligence models to interact to suggest biomarkers that some doctors may have missed. The 10-fold cross-validation of two public datasets shows that the performance of KISM is better than that of the current state-of-the-art methods. In the diagnostic COVID-19 task, an AUC value of 0.9869 and an accuracy of 0.9787 were obtained, and ultimately Leukocytes, platelets, and Proteina C reativa mg/dL were found to be the most indicative biomarkers for the diagnosis of COVID-19. An AUC value of 0.9949 and an accuracy of 0.9677 were obtained in the prognostic COVID-19 task and Age, LYMPH, and WBC were found to be the most indicative biomarkers for identifying the severity of the patient.
| S-EPMC10513274 | biostudies-literature
Project description:Drug resistance represents a major obstacle to therapeutic innovations and is a prevalent feature in prostate cancer (PCa). Androgen receptors (ARs) are the hallmark therapeutic target for prostate cancer modulation and AR antagonists have achieved great success. However, rapid emergence of resistance contributing to PCa progression is the ultimate burden of their long-term usage. Hence, the discovery and development of AR antagonists with capability to combat the resistance, remains an avenue for further exploration. Therefore, this study proposes a novel deep learning (DL)-based hybrid framework, named DeepAR, to accurately and rapidly identify AR antagonists by using only the SMILES notation. Specifically, DeepAR is capable of extracting and learning the key information embedded in AR antagonists. Firstly, we established a benchmark dataset by collecting active and inactive compounds against AR from the ChEMBL database. Based on this dataset, we developed and optimized a collection of baseline models by using a comprehensive set of well-known molecular descriptors and machine learning algorithms. Then, these baseline models were utilized for creating probabilistic features. Finally, these probabilistic features were combined and used for the construction of a meta-model based on a one-dimensional convolutional neural network. Experimental results indicated that DeepAR is a more accurate and stable approach for identifying AR antagonists in terms of the independent test dataset, by achieving an accuracy of 0.911 and MCC of 0.823. In addition, our proposed framework is able to provide feature importance information by leveraging a popular computational approach, named SHapley Additive exPlanations (SHAP). In the meanwhile, the characterization and analysis of potential AR antagonist candidates were achieved through the SHAP waterfall plot and molecular docking. The analysis inferred that N-heterocyclic moieties, halogenated substituents, and a cyano functional group were significant determinants of potential AR antagonists. Lastly, we implemented an online web server by using DeepAR (at http://pmlabstack.pythonanywhere.com/DeepAR ). We anticipate that DeepAR could be a useful computational tool for community-wide facilitation of AR candidates from a large number of uncharacterized compounds.
| S-EPMC10163717 | biostudies-literature
Project description:Sepsis is a life-threatening condition with high mortality rates and expensive treatment costs. Early prediction of sepsis improves survival in septic patients. In this paper, we report our top-performing method in the 2019 DII National Data Science Challenge to predict onset of sepsis 4 h before its diagnosis on electronic health records of over 100,000 unique patients in emergency departments. A long short-term memory (LSTM)-based model with event embedding and time encoding is leveraged to model clinical time series and boost prediction performance. Attention mechanism and global max pooling techniques are utilized to enable interpretation for the deep-learning model. Our model achieved an average area under the curve of 0.892 and was selected as one of the winners of the challenge for both prediction accuracy and clinical interpretability. This study paves the way for future intelligent clinical decision support, helping to deliver early, life-saving care to the bedside of septic patients.
| S-EPMC7892361 | biostudies-literature
Project description:To fight against the present pandemic scenario of COVID-19 outbreak, medication with drugs and vaccines is extremely essential other than ventilation support. In this paper, we present a list of ligands which are expected to have the highest binding affinity with the S-glycoprotein of 2019-nCoV and thus can be used to make the drug for the novel coronavirus. Here, we implemented an architecture using 1D convolutional networks to predict drug-target interaction (DTI) values. The network was trained on the KIBA (Kinase Inhibitor Bioactivity) dataset. With this network, we predicted the KIBA scores (which gives a measure of binding affinity) of a list of ligands against the S-glycoprotein of 2019-nCoV. Based on these KIBA scores, we are proposing a list of ligands (33 top ligands based on best interactions) which have a high binding affinity with the S-glycoprotein of 2019-nCoV and thus can be used for the formation of drugs.
| S-EPMC7852055 | biostudies-literature
Project description:Despite recent advances of data acquisition and algorithms development, machine learning (ML) faces tremendous challenges to being adopted in practical catalyst design, largely due to its limited generalizability and poor explainability. Herein, we develop a theory-infused neural network (TinNet) approach that integrates deep learning algorithms with the well-established d-band theory of chemisorption for reactivity prediction of transition-metal surfaces. With simple adsorbates (e.g., *OH, *O, and *N) at active site ensembles as representative descriptor species, we demonstrate that the TinNet is on par with purely data-driven ML methods in prediction performance while being inherently interpretable. Incorporation of scientific knowledge of physical interactions into learning from data sheds further light on the nature of chemical bonding and opens up new avenues for ML discovery of novel motifs with desired catalytic properties.
| S-EPMC8421337 | biostudies-literature