BACKGROUND: Relapse and drug resistance are major contributor to chemotherapy failure in diffuse large B-cell lymphoma (DLBCL). Programmed cell death (PCD), a key mechanism in tumor progression and resistance, has emerged as a promising biomarker for...
The intersection of biosciences and technology has yielded transformative advancements, and Generative Artificial Intelligence (GenAI) started to stand at the forefront of this synergy. In the field of life sciences, GenAI is emerging as a catalyst, ...
Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate prediction of how...
The role of artificial intelligence (AI) in cancer drug discovery and development has garnered significant attention due to its potential to transform the traditionally time-consuming and expensive processes involved in bringing new therapies to mark...
Journal of chemical information and modeling
Aug 11, 2025
Lead optimization in drug discovery faces the dual challenge of maintaining structural diversity while preserving core molecular features and optimizing the balance between biological activity and drug-like properties. To address these challenges, we...
Journal of chemical information and modeling
Aug 11, 2025
Human inspection of potential drug compounds is crucial in the virtual drug screening pipeline. However, there is a pressing need to accelerate this process, as the number of molecules humans can realistically examine is extremely limited relative to...
Drug discovery and development for infectious diseases has transformed from phenotypic screening to rational design, and now embracing artificial intelligence (AI) to accelerate and optimize therapeutic development. We describe our use of AI to analy...
Drug repurposing is an authentic, emerging, and growing aspect of drug development when the demand for new therapeutic solutions is high. Many repurposed drugs have been discovered by serendipity or a non-ordered process driven by chance and sharp ob...
11β-Hydroxysteroid dehydrogenase type 1 (11β-HSD1) has been shown to play an important role in the treatment of impaired glucose tolerance, insulin resistance, dyslipidemia, and obesity and is a promising drug target. In this study, we built a gated ...
PI3Kγ is a lipid kinase that is expressed primarily in leukocytes and plays a significant role in tumors, inflammation, and autoimmune diseases. Consequently, considerable attention has been given to the development of pharmacological inhibitors of P...
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