Biochimica et biophysica acta. Molecular basis of disease
38251428
Abdominal aortic aneurysm (AAA) is typically asymptomatic but a devastating cardiovascular disorder, with overall mortality exceeding 80 % once it ruptures. Some patients with AAA may also have comorbid metabolic syndrome (MS), suggesting a potential...
Prevention is more important than treatment, and the incidence of intracerebral hemorrhage can be effectively reduced by intervening on the risk factors of intracerebral hemorrhage. By studying the risk factors of spontaneous intracerebral hemorrhage...
The activities of most enzymes and drugs depend on interactions between proteins and small molecules. Accurate prediction of these interactions could greatly accelerate pharmaceutical and biotechnological research. Current machine learning models des...
Journal of chemical information and modeling
38751014
Drug discovery pipelines nowadays rely on machine learning models to explore and evaluate large chemical spaces. While including 3D structural information is considered beneficial, structural models are hindered by the availability of protein-ligand ...
Cryptosporidiosis, a prevalent gastrointestinal illness worldwide, is caused by the protozoan parasite Cryptosporidium parvum. Calcium-dependent protein kinase 1 (CpCDPK1), crucial for the parasite's life cycle, serves as a promising drug target due ...
Classification of protein families from their sequences is an enduring task in Proteomics and related studies. Numerous deep-learning models have been moulded to tackle this challenge, but due to the black-box character, they still fall short in reli...
Journal of chemical information and modeling
39320984
Characterizing the kinome selectivity profiles of kinase inhibitors is essential in the early stages of novel small-molecule drug discovery. This characterization is critical for interpreting potential adverse events caused by off-target polypharmaco...
Given their central role in signal transduction, protein kinases (PKs) were first implicated in cancer development, caused by aberrant intracellular signaling events. Since then, PKs have become major targets in different therapeutic areas. The prefe...
Journal of chemical information and modeling
39657274
Kinase inhibitors are an important class of anticancer drugs, with 80 inhibitors clinically approved and >100 in active clinical testing. Most bind competitively in the ATP-binding site, leading to challenges with selectivity for a specific kinase, r...
Journal of chemical information and modeling
40175286
Kinases are critical regulators in numerous cellular processes, and their dysregulation is linked to various diseases, including cancer. Thus, protein kinases have emerged as major drug targets at present, with approximately a quarter to a third of g...