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European journal of medicinal chemistry
Feb 19, 2024
Peptides can bind challenging disease targets with high affinity and specificity, offering enormous opportunities for addressing unmet medical needs. However, peptides' unique features, including smaller size, increased structural flexibility, and li...
Nature biotechnology
Feb 15, 2024
The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine ...
Pharmaceutical medicine
Feb 5, 2024
The growth in breadth and depth of artificial intelligence (AI) applications has been fast, running hand in hand with the increasing amount of digital data available. Here, we comment on the application of AI in the field of drug development, with a ...
IEEE/ACM transactions on computational biology and bioinformatics
Feb 5, 2024
Accurately identifying potential drug-target interactions (DTIs) is a critical step in accelerating drug discovery. Despite many studies that have been conducted over the past decades, detecting DTIs remains a highly challenging and complicated proce...
IEEE/ACM transactions on computational biology and bioinformatics
Feb 5, 2024
Computational drug repositioning can identify potential associations between drugs and diseases. This technology has been shown to be effective in accelerating drug development and reducing experimental costs. Although there has been plenty of resear...
Methods (San Diego, Calif.)
Jan 28, 2024
The accurate identification of drug-protein interactions (DPIs) is crucial in drug development, especially concerning G protein-coupled receptors (GPCRs), which are vital targets in drug discovery. However, experimental validation of GPCR-drug pairin...
Artificial intelligence in medicine
Jan 18, 2024
Many computational methods have been proposed to identify potential drug-target interactions (DTIs) to expedite drug development. Graph neural network (GNN) methods are considered to be one of the most effective approaches. However, shallow GNN metho...
International journal of molecular sciences
Jan 18, 2024
Cancer stands as the leading global cause of mortality, with rare cancer comprising 230 distinct subtypes characterized by infrequent incidence. Despite the inherent challenges in addressing the diagnosis and treatment of rare cancers due to their lo...
Expert opinion on drug discovery
Jan 8, 2024
INTRODUCTION: The concept of Digital Twins (DTs) translated to drug development and clinical trials describes virtual representations of systems of various complexities, ranging from individual cells to entire humans, and enables in silico simulation...
Journal of chemical information and modeling
Jan 7, 2024
A central problem in drug discovery is to identify the interactions between drug-like compounds and protein targets. Over the past few decades, various quantitative structure-activity relationship (QSAR) and proteo-chemometric (PCM) approaches have b...