Type II secretion System has been increasingly recognized as a key driver of virulence in many pathogenic bacteria including Achromobacter xylosoxidans. ATPase GspE is the powerhouse of the T2SS. It powers the entire secretion process by binding with...
Deep learning has gained increasing attention in recent years, yielding promising results in hit screening and molecular optimization. Herein, we employed an efficient strategy based on multiple deep learning techniques to optimize Wee1 inhibitors, w...
Human dihydroorotate dehydrogenase (hDHODH) is a flavin mononucleotide-dependent enzyme that can limit de novo pyrimidine synthesis, making it a therapeutic target for diseases such as autoimmune disorders and cancer. In this study, using the docking...
Arsenic contamination poses a significant health risk, particularly when it infiltrates water supplies. While current detection methods offer precise analysis, they often involve complex instrumentation not suitable for field use. This study presents...
Boron neutron capture therapy (BNCT) is a highly targeted, selective and effective technique to cure various types of cancers, with less harm to the healthy cells. In principle, BNCT treatment needs to distribute the boron (B) atoms inside the tumor ...
The purpose of this review is two-fold: (1) to summarize artificial intelligence and machine learning approaches and document the role of ligand-protein structures in directing drug discovery; (2) to present examples of drugs from the recent literatu...
Molecular property prediction with deep learning often employs self-supervised learning techniques to learn common knowledge through masked atom prediction. However, the common knowledge gained by masked atom prediction dramatically differs from the ...
Developing new drugs from marketed ones is a well-established and successful approach in drug discovery. We offer a unified view of this field, focusing on the new chemical aspects of the involved approaches: (a) chemical transformation of the origin...
Selective inhibitors of sirtuin-2 (SIRT2) are increasingly recognized as potential therapeutics for cancer and neurodegenerative diseases. Derivatives of 5-((3-amidobenzyl)oxy)nicotinamides have been identified as some of the most potent and selectiv...
IEEE journal of biomedical and health informatics
39302773
Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate representation...