To design safe, selective, and effective new therapies, there must be a deep understanding of the structure and function of the drug target. One of the most difficult problems to solve has been the resolution of discrete conformational states of tran...
Journal of computer-aided molecular design
Jul 13, 2025
Identifying orthosteric binding sites and predicting small molecule affinities remains a key challenge in virtual screening. While blind docking explores the entire protein surface, its precision is hindered by the vast search space. Cavity detection...
Cyclin-dependent kinase 2 (CDK2) modulates the progression of the cell cycle, and its dysregulation results in unchecked cellular proliferation, establishing it as a pivotal target in oncological therapies. We implemented a comprehensive screening pi...
The increasing global incidence of cancer emphasizes the vital role of machine learning algorithms and artificial intelligence (AI) in identifying novel anticancer targets and developing new drugs. Computational approaches can significantly quicken r...
Journal of computer-aided molecular design
Jul 8, 2025
Mutations in isocitrate dehydrogenase 1 (IDH1) have been widely observed in various tumors, such as gliomas and acute myeloid leukemia, and therefore has become one of the current research focal points. Therefore, it is crucial to find inhibitors tha...
Journal of computer-aided molecular design
Jul 6, 2025
The PI3K/Akt pathway plays a crucial role in regulating a broad network of proteins involved in the proliferation of HER2-positive breast cancer. The ethyl acetate fraction of Vernonia amygdalina, which contains cardiac glycosides, has been shown to ...
Journal of chemical information and modeling
Jul 4, 2025
In recent years, virtual screening of ultralarge (10) libraries of synthetically accessible compounds (uHTVS) became a popular approach in hit identification. With AI-assisted virtual screening workflows, such as Deep Docking, these protocols might b...
BACKGROUND: Diabetic kidney disease (DKD) is the major cause of chronic kidney failure, with tubulointerstitial fibrosis playing a crucial role in disease development. Identifying fibrosis-related genes is crucial for improving diagnosis and developi...
Vitamin B is a vital nutrient for the normal functioning of many metabolic processes. It has a characteristic corrinoid ring structure with a cobalt ion. Its complex chemical structure demands 30 enzyme-catalyzed steps for synthesis. Deficiency of th...
Journal of chemical information and modeling
Jul 2, 2025
Protein-protein interactions are crucial for numerous biological activities such as signaling, enzyme catalysis, gene expression regulation, cell adhesion, immune response, and drug action. Structural characterization of these interactions can elucid...
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