Background: The problem of predicting whether a drug combination of arbitrary orders is likely to induce adverse drug reactions is considered in this manuscript. Methods: Novel kernels over drug combinations of arbitrary orders are developed within support vector machines for the prediction. Graph matching methods are …
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48 results for “adverse drug interactions”
CASTER predicts drug interactions using chemical substructures.
problem Identifying potential drug-drug interactions during drug design.
method CASTER uses sequential pattern mining, auto-encoding, and dictionary learning to predict DDIs.
result CASTER outperformed state-of-the-art models and provided interpretable predictions.
Deep Rule Forests identifies drug-drug and drug-disease interactions causing AKI.
problem Identifying drug-drug and drug-disease interactions leading to AKI.
method Deep Rule Forests (DRF) algorithm discovering rules from multilayer tree models.
result DRF model outperforms other algorithms in prediction accuracy and interpretability.
Paper proposes a new method for predicting drug interactions using adversarial autoencoders.
problem Predicting drug interactions to prevent adverse events.
method Introduces adversarial autoencoders based on Wasserstein distances and Gumbel-Softmax relaxation to generate high-quality negative samples.
result Significant improvements in link prediction and DDI classification tasks.
Complex or co-existing diseases are commonly treated using drug combinations, which can lead to higher risk of adverse side effects. The detection of polypharmacy side effects is usually done in Phase IV clinical trials, but there are still plenty which remain undiscovered when the drugs are put on the market. Such acc…
The use of drug combinations, termed polypharmacy, is common to treat patients with complex diseases and co-existing conditions. However, a major consequence of polypharmacy is a much higher risk of adverse side effects for the patient. Polypharmacy side effects emerge because of drug-drug interactions, in which activi…
Recent progress in deep learning is revolutionizing the healthcare domain including providing solutions to medication recommendations, especially recommending medication combination for patients with complex health conditions. Existing approaches either do not customize based on patient health history, or ignore existi…
We study the problem of detecting adverse drug events in electronic healthcare records. The challenge in this work is to aggregate heterogeneous data types involving diagnosis codes, drug codes, as well as lab measurements. An earlier framework proposed for the same problem demonstrated promising predictive performance…
The occurrence of drug-drug-interactions (DDI) from multiple drug dispensations is a serious problem, both for individuals and health-care systems, since patients with complications due to DDI are likely to reenter the system at a costlier level. We present a large-scale longitudinal study (18 months) of the DDI phenom…
Much recent research aims to identify evidence for Drug-Drug Interactions (DDI) and Adverse Drug reactions (ADR) from the biomedical scientific literature. In addition to this "Bibliome", the universe of social media provides a very promising source of large-scale data that can help identify DDI and ADR in ways that ha…
Graph-augmented CNN predicts drug interactions with high accuracy.
problem Predicting drug-drug interactions (DDIs) with high accuracy.
method Combining graph CNN with an attentive pooling network to extract structural relations between drug pairs.
result Desirable performance with ROC 0.988, F1-score 0.956, and AUPR 0.986.
New method predicts drug interactions from drug images.
problem Predicting drug interactions from molecular structures.
method Siamese neural network using drug structure images.
result First work predicting DDIs from drug images.
Bi-GNN models drug interactions using a bi-level graph approach.
problem Predicting drug-drug interactions using machine learning.
method Bi-level graph neural networks that consider both interaction graph and representation graphs of drugs.
result Bi-GNN model improves DDI prediction accuracy compared to existing methods.
Drug-drug interactions are preventable causes of medical injuries and often result in doctor and emergency room visits. Computational techniques can be used to predict potential drug-drug interactions. We approach the drug-drug interaction prediction problem as a link prediction problem and present two novel methods fo…
Paper introduces IC-index to evaluate interaction prediction methods.
problem Evaluate interaction prediction methods using IC-index.
method IC-index measures interaction direction prediction performance.
result IC-index complements existing prediction performance estimators.
STNN-DDI predicts drug interactions using substructure-aware neural networks.
problem Predicting drug-drug interactions (DDIs) to avoid side effects in poly-drug treatments.
method Designing a novel Substructure-ware Tensor Neural Network (STNN-DDI) that learns a 3-D tensor of substructure-substructure interactions.
result Significant improvement in AUC, AUPR, Accuracy, and Precision compared to state-of-the-art models.
Drug-drug interactions (DDIs) are a major cause of preventable hospitalizations and deaths. Predicting the occurrence of DDIs helps drug safety professionals allocate investigative resources and take appropriate regulatory action promptly. Traditional DDI prediction methods predict DDIs based on the similarity between …
Proposes a self-attention-based method for drug-target interaction prediction.
problem Interpreting machine learning models for drug-target interactions.
method Self-attention-based multi-view representation learning approach.
result Competitive prediction performance with biologically interpretable results.
AttentionDDI: Siamese Attention-based Deep Learning method for drug-drug interaction predictionsq-bio.QM
A neural network predicts drug interactions using attention mechanisms.
problem Predicting drug-drug interactions from massive combinations of drugs.
method Siamese self-attention multi-modal neural network integrating drug characteristics.
result The model achieves AUPR scores ranging from 0.77 to 0.92 on various benchmark datasets.
TPSQRs model longitudinal event data, detecting ADRs from EHRs.
problem Detecting adverse drug reactions from longitudinal event data.
method Learned by estimating a collection of interrelated PSQRs, using Poisson pseudo-likelihood for estimation.
result TPSQRs effectively and efficiently recover ADR signals from EHRs.
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discoverycs.LG
CardiGraphormer uses SSL and GNNs to improve drug discovery.
problem Challenges in drug discovery due to combinatorial chemical space and limited approved drugs.
method Combines self-supervised learning, Graph Neural Networks, and Cardinality Preserving Attention.
result Enhanced predictive performance and interpretability in drug discovery.
The task of drug-target interaction prediction holds significant importance in pharmacology and therapeutic drug design. In this paper, we present FRnet-DTI, an auto encoder and a convolutional classifier for feature manipulation and drug target interaction prediction. Two convolutional neural neworks are proposed wher…
Proposes a multi-view architecture for drug-target interaction prediction.
problem Representing compound-target pairs in deep learning models.
method Integrates differentiable and predefined molecular descriptors using an adversarial multi-view architecture.
result Demonstrates potential of the proposed approach on clinically relevant datasets.
Gaining more comprehensive knowledge about drug-drug interactions (DDIs) is one of the most important tasks in drug development and medical practice. Recently graph neural networks have achieved great success in this task by modeling drugs as nodes and drug-drug interactions as links and casting DDI predictions as link…
Graph-based framework predicts ADR signals from clinical data.
problem Detecting ADRs in post-market surveillance using clinical data.
method Developed a Drug-disease graph with Graph Neural Network for ADR signal prediction.
result Improved AUROC and AUPRC performance (0.795 and 0.775) compared to other algorithms.
HiGraphDTI learns drug and target representations from molecular graphs to predict DTIs.
problem Inaccurate drug-target interaction prediction due to insufficient chemical information extraction.
method Hierarchical graph representation learning to extract chemical information from atoms, motifs, and molecules.
result HiGraphDTI outperforms state-of-the-art methods in DTI prediction and interaction interpretation.
New method improves graph neural networks by considering different types of relations in sampling.
problem Current graph neural networks ignore relation types in biomedical graphs, leading to suboptimal performance.
method Proposes relation-dependent sampling for multi-relational graphs to balance relation frequency and importance.
result State-of-the-art graph neural networks achieve better accuracy and efficiency with relation-dependent sampling.
GEFA predicts drug-target affinity using graph neural networks.
problem Accurate prediction of drug-target interactions for rapid drug repurposing.
method GEFA (Graph Early Fusion Affinity) is a novel graph-in-graph neural network with attention mechanism.
result GEFA effectively models drug-target interactions, demonstrating the effectiveness of pre-trained protein embedding and nested graph representation.
The identification of novel drug-target (DT) interactions is a substantial part of the drug discovery process. Most of the computational methods that have been proposed to predict DT interactions have focused on binary classification, where the goal is to determine whether a DT pair interacts or not. However, protein-l…
DeepPurpose simplifies DL for DTI prediction.
problem Accurate prediction of drug-target interactions.
method Comprehensive deep learning library with 15 compound and protein encoders and 50 neural architectures.
result State-of-the-art performance on benchmark datasets.
Monitoring the biomedical literature for cases of Adverse Drug Reactions (ADRs) is a critically important and time consuming task in pharmacovigilance. The development of computer assisted approaches to aid this process in different forms has been the subject of many recent works. One particular area that has shown pro…
ISAAC audits deep models for drug-target interactions, revealing structural differences.
problem Deep models for DTI often use irrelevant features, making them hard to evaluate.
method ISAAC uses intervention-based structural auditing to evaluate model sensitivity.
result ISAAC reveals significant structural differences in DTI models' reasoning.
Background. Drug-drug interaction (DDI) is a major cause of morbidity and mortality. [...] Biomedical literature mining can aid DDI research by extracting relevant DDI signals from either the published literature or large clinical databases. However, though drug interaction is an ideal area for translational research, …
In silico drug-target interaction (DTI) prediction is an important and challenging problem in biomedical research with a huge potential benefit to the pharmaceutical industry and patients. Most existing methods for DTI prediction including deep learning models generally have binary endpoints, which could be an oversimp…
Accurate prediction of drug-target interaction (DTI) is essential for in silico drug design. For the purpose, we propose a novel approach for predicting DTI using a GNN that directly incorporates the 3D structure of a protein-ligand complex. We also apply a distance-aware graph attention algorithm with gate augmentatio…
The increased adoption of Electronic Health Records(EHRs) has brought changes to the way the patient care is carried out. The rich heterogeneous and temporal data space stored in EHRs can be leveraged by machine learning models to capture the underlying information and make clinically relevant predictions. This can be …
With the increased availability of large databases of electronic health records (EHRs) comes the chance of enhancing health risks screening. Most post-marketing detections of adverse drug reaction (ADR) rely on physicians' spontaneous reports, leading to under reporting. To take up this challenge, we develop a scalable…
Predicting drug-target interactions (DTI) is an essential part of the drug discovery process, which is an expensive process in terms of time and cost. Therefore, reducing DTI cost could lead to reduced healthcare costs for a patient. In addition, a precisely learned molecule representation in a DTI model could contribu…
Predicting Drug Interactions and Mutagenicity with Ensemble Classifiers on Subgraphs of Moleculesstat.ML
In this study, we intend to solve a mutual information problem in interacting molecules of any type, such as proteins, nucleic acids, and small molecules. Using machine learning techniques, we accurately predict pairwise interactions, which can be of medical and biological importance. Graphs are are useful in this prob…
Method learns drug-disease representations for repositioning opportunities.
problem Identifying new uses for existing drugs.
method Multi-relation unsupervised graph embedding model.
result Superior prediction performance in repositioning opportunities.
Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Designq-bio.QM
NucleusDiff models atomic nuclei interactions to prevent separation violations in drug design.
problem Maintaining minimum pairwise distance between atoms to avoid separation violations in drug design.
method Enforces distance constraint between atomic nuclei and manifolds in a diffusion model.
result Reduces separation violations by up to 100.00% and enhances binding affinity by up to 22.16%.
The understanding of the type of inhibitory interaction plays an important role in drug design. Therefore, researchers are interested to know whether a drug has competitive or non-competitive interaction to particular protein targets. Method: to analyze the interaction types we propose factorization method Macau which …
The paper explains credit decisions using Shapley decomposition for adverse actions.
problem Identifying predictors responsible for adverse credit decisions.
method Develops a simple and intuitive approach based on Shapley decomposition for models with low-order interactions.
result Shows the approach generalizes to Shapley decomposition and Baseline Shapley.
Learning from electronic medical records (EMR) is challenging due to their relational nature and the uncertain dependence between a patient's past and future health status. Statistical relational learning is a natural fit for analyzing EMRs but is less adept at handling their inherent latent structure, such as connecti…
Visualizes deep generative models for drug design.
problem Limited visualization tools for deep generative models in drug discovery.
method Proposes a visualization framework for deep graph generative models.
result Interactive visualization and molecular optimization tools.
Understanding the phenotypic drug response on cancer cell lines plays a vital rule in anti-cancer drug discovery and re-purposing. The Genomics of Drug Sensitivity in Cancer (GDSC) database provides open data for researchers in phenotypic screening to test their models and methods. Previously, most research in these ar…
TIP model improves POSE prediction with less resources.
problem Predicting polypharmacy side effects from drug-protein interactions.
method TIP model operates on three subgraphs for progressive representation learning.
result Improves accuracy by 7%+, time efficiency by 83, and space efficiency by 3.
We introduce interactive structure discovery, a generic framework that encompasses many interactive learning settings, including active learning, top-k item identification, interactive drug discovery, and others. We adapt a recently developed active learning algorithm of Tosh and Dasgupta (2017) for interactive structu…