相关论文: Benchmarking drug-drug interaction prediction meth…

Accurate prediction of drug-target interactions (DTI) is crucial for drug discovery. Recently, deep learning (DL) models for show promising performance for DTI prediction. However, these models can be difficult to use for both computer…

Drug recommendation is an essential task in machine learning-based clinical decision support systems. However, the risk of drug-drug interactions (DDI) between co-prescribed medications remains a significant challenge. Previous studies have…

Drug-target interaction (DTI) prediction is crucial for drug development and repositioning. Methods using heterogeneous graph neural networks (HGNNs) for DTI prediction have become a promising approach, with attention-based models often…

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…

Drug combinations are essential in cancer therapy, leveraging synergistic drug-drug interactions (DDI) to enhance efficacy and combat resistance. However, the vast combinatorial space makes experimental screening impractical, and existing…

Large language models are proliferating, and so are the benchmarks that serve as their common yardsticks. We ask how the agglomeration patterns of these two layers compare: do they evolve in tandem or diverge? Drawing on two curated proxies…

Drug-target binding affinity prediction is a fundamental task for drug discovery. It has been extensively explored in literature and promising results are reported. However, in this paper, we demonstrate that the results may be misleading…

While most autoregressive LLMs are constrained to one-by-one decoding, diffusion LLMs (dLLMs) have attracted growing interest for their potential to dramatically accelerate inference through parallel decoding. Despite this promise, the…

The rapid advancement of multimodal large language models (MLLMs) has profoundly impacted the document domain, creating a wide array of application scenarios. This progress highlights the need for a comprehensive benchmark to evaluate these…

The Interaction between Drugs and Targets (DTI) in human body plays a crucial role in biomedical science and applications. As millions of papers come out every year in the biomedical domain, automatically discovering DTI knowledge from…

To mitigate the potential adverse health effects of simultaneous multi-drug use, including unexpected side effects and interactions, accurately identifying and predicting drug-drug interactions (DDIs) is considered a crucial task in the…

In this paper we present an exploratory research on quantifying the impact that data distribution has on the performance and evaluation of NLP models. We propose an automated framework that measures the data point distribution across 6…

Drug repositioning offers an effective solution to drug discovery, saving both time and resources by finding new indications for existing drugs. Typically, a drug takes effect via its protein targets in the cell. As a result, it is…

Predicting and discovering drug-drug interactions (DDIs) is an important problem and has been studied extensively both from medical and machine learning point of view. Almost all of the machine learning approaches have focused on text data…

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…

Retrieving the biological impacts of protein-protein interactions (PPIs) is essential for target identification (Target ID) in drug development. Given the vast number of proteins involved, this process remains time-consuming and…

Preventable adverse events as a result of medical errors present a growing concern in the healthcare system. As drug-drug interactions (DDIs) may lead to preventable adverse events, being able to extract DDIs from drug labels into a…

We describe the accurate prediction of ligand-protein interaction (LPI) affinities, also known as drug-target interactions (DTI), with instruction fine-tuned pretrained generative small language models (SLMs). We achieved accurate…

Consider two sets of entities and their members' mutual affinity values, say drug-target affinities (DTA). Drugs and targets are said to interact in their effects on DTAs if drug's effect on it depends on the target. Presence of interaction…

Accurate prediction of Drug-Target Affinity (DTA) is of vital importance in early-stage drug discovery, facilitating the identification of drugs that can effectively interact with specific targets and regulate their activities. While wet…