Conventional wet laboratory testing, validations, and synthetic procedures are costly and
time-consuming for drug discovery. Advancements in artificial intelligence (AI) techniques …

The task of predicting the interactions between drugs and targets plays a key role in the
process of drug discovery. There is a need to develop novel and efficient prediction …

Molecular graph representation learning is a fundamental problem in modern drug and
material discovery. Molecular graphs are typically modeled by their 2D topological …

The infection of a novel coronavirus found in Wuhan of China (SARS-CoV-2) is rapidly
spreading, and the incidence rate is increasing worldwide. Due to the lack of effective …

Prediction of drug-target interactions (DTI) plays a vital role in drug development in various
areas, such as virtual screening, drug repurposing and identification of potential drug side …

The development of new drugs is costly, time consuming and often accompanied with safety
issues. Drug repurposing can avoid the expensive and lengthy process of drug development …

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 …

Motivation 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 …

Motivation Drug–target interaction (DTI) prediction is a foundational task for in-silico drug
discovery, which is costly and time-consuming due to the need of experimental search over …

Natural products and their molecular frameworks have a long tradition as valuable starting
points for medicinal chemistry and drug discovery. Recently, there has been a revitalization …