相关论文: Improved Drug-target Interaction Prediction with I…
Accurate and efficient prediction of the molecular properties of drugs is one of the fundamental problems in drug research and development. Recent advancements in representation learning have been shown to greatly improve the performance of…
Minimizing adverse reactions caused by drug-drug interactions has always been a momentous research topic in clinical pharmacology. Detecting all possible interactions through clinical studies before a drug is released to the market is a…
Target selection is crucial in pharmaceutical drug discovery, directly influencing clinical trial success. Despite its importance, drug development remains resource-intensive, often taking over a decade with significant financial costs.…
Structure-based drug design is drawing growing attentions in computer-aided drug discovery. Compared with the virtual screening approach where a pre-defined library of compounds are computationally screened, de novo drug design based on the…
Expanding the scope of graph-based, deep-learning models to noncovalent protein-ligand interactions has earned increasing attention in structure-based drug design. Modeling the protein-ligand interactions with graph neural networks (GNNs)…
In clinical treatment, identifying potential adverse reactions of drugs can help assist doctors in making medication decisions. In response to the problems in previous studies that features are high-dimensional and sparse, independent…
In recent years, molecular representation learning has emerged as a key area of focus in various chemical tasks. However, many existing models fail to fully consider the geometric information of molecular structures, resulting in less…
Providing accurate estimated time of package delivery on users' purchasing pages for e-commerce platforms is of great importance to their purchasing decisions and post-purchase experiences. Although this problem shares some common issues…
Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…
Accurately predicting the binding affinity between drugs and proteins is an essential step for computational drug discovery. Since graph neural networks (GNNs) have demonstrated remarkable success in various graph-related tasks, GNNs have…
Significant differences in protein structures hinder the generalization of existing drug-target interaction (DTI) models, which often rely heavily on pre-learned binding principles or detailed annotations. In contrast, BioBridge designs an…
Drug-drug interactions (DDIs) are a leading cause of preventable adverse events, often complicating treatment and increasing healthcare costs. At the same time, knowing which drugs do not interact is equally important, as such knowledge…
Discovering novel drug candidate molecules is one of the most fundamental and critical steps in drug development. Generative deep learning models, which create synthetic data given a probability distribution, offer a high potential for…
Many processes in biology and drug discovery involve various 3D interactions between molecules, such as protein and protein, protein and small molecule, etc. Given that different molecules are usually represented in different granularity,…
Motivation: Identifying drug-target interactions (DTIs) is a key step in drug repositioning. In recent years, the accumulation of a large number of genomics and pharmacology data has formed mass drug and target related heterogeneous…
Latent representations of drugs and their targets produced by contemporary graph autoencoder-based models have proved useful in predicting many types of node-pair interactions on large networks, including drug-drug, drug-target, and…
Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…
Link prediction for knowledge graphs aims to predict missing connections between entities. Prevailing methods are limited to a transductive setting and hard to process unseen entities. The recent proposed subgraph-based models provided…
Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular approaches in recent years involve graph neural networks (GNNs), which are used to learn the topology and geometry of PL complexes. However, GNNs…
The latest biological findings observe that the traditional motionless 'lock-and-key' theory is not generally applicable because the receptor and ligand are constantly moving. Nonetheless, remarkable changes in associated atomic sites and…