Histone deacetylase 3 (HDAC3) inhibitors keep significant therapeutic promise for treating oncological, neurodegenerative, and inflammatory diseases. In this work, we developed robust QSAR regression models for HDAC3 inhibitory activity and acute tox...
Journal of chemical information and modeling
Dec 23, 2024
Machine learning (ML) methods provide a pathway to accurately predict molecular properties, leveraging patterns derived from structure-property relationships within materials databases. This approach holds significant importance in drug discovery and...
Fluorine (F) substitution is a common method of drug discovery and development. However, there are no accurate approaches available for predicting the bioactivity changes after F-substitution, as the effect of substitution on the interactions between...
Antimicrobial peptides (AMPs) are excellent at fighting many different infections. This demonstrates how important it is to make new AMPs that are even better at eliminating infections. The fundamental transformation in a variety of scientific discip...
Progress in developing therapies for the maintenance of endogenous insulin secretion in, or the prevention of, type 1 diabetes has been hindered by limited animal models, the length and cost of clinical trials, difficulties in identifying individuals...
Identifying angiotensin-I-converting enzyme (ACE) inhibitory peptides accurately is crucial for understanding the primary factor that regulates the renin-angiotensin system and for providing guidance in developing new potential drugs. Given the inher...
International journal of biological macromolecules
Dec 18, 2024
Anticancer peptides (ACPs) demonstrate significant potential in clinical cancer treatment due to their ability to selectively target and kill cancer cells. In recent years, numerous artificial intelligence (AI) algorithms have been developed. However...
Journal of chemical information and modeling
Dec 17, 2024
Rare diseases (RDs), affecting 300 million people globally, present a daunting public health challenge characterized by complexity, limited treatment options, and diagnostic hurdles. Despite legislative efforts, such as the 1983 US Orphan Drug Act, m...
Journal of chemical information and modeling
Dec 17, 2024
Accurate identification of adenosine triphosphate (ATP) binding sites is crucial for understanding cellular functions and advancing drug discovery, particularly in targeting kinases for cancer treatment. Existing methods face significant challenges d...
Annual review of pharmacology and toxicology
Dec 17, 2024
In the high-stakes arena of drug discovery, the journey from bench to bedside is hindered by a daunting 92% failure rate, primarily due to unpredicted toxicities and inadequate therapeutic efficacy in clinical trials. The FDA Modernization Act 2.0 he...
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