Journal of chemical information and modeling
Jul 14, 2025
Antimicrobial peptides (AMPs) have emerged as a promising alternative to conventional drugs due to their potential applications in combating multidrug-resistant pathogens. Various computational approaches have been developed for AMP prediction, rangi...
Pancreatic ductal adenocarcinoma (PDAC) remains one of the most lethal malignancies, with a five-year survival of under 10 % despite current therapies. Aggressive tumor biology, a desmoplastic stroma that limits drug delivery and immune cell infiltra...
INTRODUCTION: Artificial intelligence (AI) has emerged as a transformative tool in drug discovery, particularly in virtual screening (VS), a crucial initial step in identifying potential drug candidates. This article highlights the significance of AI...
Machine learning (ML) tools offer new opportunities in drug discovery, especially for enhancing our understanding of molecular interactions with biological systems. This study develops a comprehensive quantitative structure-retention relationship (QS...
Journal of chemical information and modeling
Jun 9, 2025
Dysfunctions of the dopamine D2 and D3 receptors (D2 and D3) are implicated in neuropsychiatric conditions such as Parkinson's disease, schizophrenia, and substance use disorders (SUDs). Evidence indicates that D3-selective ligands can effectively mo...
Journal of chemical information and modeling
Jun 9, 2025
The performance and reliability of machine learning (ML)-quantitative structure-property relationship (QSPR) models depend on the quality, size, and diversity of the data set used for model training. In this study, we manually curated a large-scale d...
Journal of receptor and signal transduction research
Jun 1, 2025
To address the challenges of target specificity and drug resistance in Anaplastic lymphoma kinase (ALK) inhibition, this study conducted a virtual screening of the BindingDB database, yielding 711 potential ALK inhibitors. Four QSAR models were estab...
Parkinson's disease (PD) is characterised by a complex array of motor, psychiatric, and gastrointestinal symptoms, many of which are linked to disruptions in neuroactive metabolites. Dysregulated activity of tryptophan 2,3-dioxygenase (TDO), a key en...
The COVID-19 pandemic has initiated a global health emergency, with an exigent need for an effective cure. Progressively, drug repurposing is emerging as a promising solution for saving time, cost, and labor. However, the number of drug candidates th...
Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) is implicated in several human diseases, including DYRK1A syndrome, cancer, and neurodegenerative disorders such as Alzheimer's disease, making it a relevant therapeutic target. I...
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