INTRODUCTION: Fibrosis can damage the normal function of many organs, such as cardiac function, for which no effective clinical therapies exist. However, traditional approaches to anti-fibrosis drug discovery have primarily focused on the final biolo...
Current opinion in structural biology
Feb 24, 2025
Structure-based drug discovery is a fundamental approach in modern drug development, leveraging computational models to predict protein-ligand interactions. AI-driven methodologies are significantly improving key aspects of the field, including ligan...
Journal of chemical information and modeling
Feb 24, 2025
Natural Language Processing (NLP) has revolutionized the way computers are used to study and interact with human languages and is increasingly influential in the study of protein and ligand binding, which is critical for drug discovery and developmen...
Journal of chemical information and modeling
Feb 24, 2025
Optimizing techniques for discovering molecular structures with desired properties is crucial in artificial intelligence (AI)-based drug discovery. Combining deep generative models with reinforcement learning has emerged as an effective strategy for ...
In response to the increasing concern over antibiotic resistance and the limitations of traditional methods in antibiotic discovery, we introduce a machine learning-based method named MFAGCN. This method predicts the antimicrobial efficacy of molecul...
Journal of chemical information and modeling
Feb 23, 2025
While the useful armory of antibiotic drugs is continually depleted due to the emergence of drug-resistant pathogens, the development of novel therapeutics has also slowed down. In the era of advanced computational methods, approaches like machine le...
Dipeptidyl peptidase-4 (DPP-4) is a critical target for the treatment of type 2 diabetes. This study outlines the development of six compounds derived from food sources and modified to create promising candidates for the treatment of diabetes. These ...
SAR and QSAR in environmental research
Feb 21, 2025
Butyrylcholinesterase inhibition offers one of the formulated solutions to tackle the aggravating symptoms of dementia that downgrades to cholinergic neuronal loss in Alzheimer's disease. We developed a QSAR model to facilitate the identification of ...
New drug discovery has always been a costly, time-consuming process with a high failure rate. Repurposing existing drugs offers a valuable alternative and reduces the risks associated with developing new drugs. Various experimental methods have been ...
Current opinion in structural biology
Feb 18, 2025
Fragment-based drug discovery is a technique that finds potent binding fragments to the binding hotspots and makes them a hit compound. The combination of fragments allows us to explore the large chemical space. Thus, it becomes an effective methodol...
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