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Atherosclerosis, driven by elevated cholesterol levels, remains a major risk factor for cardiovascular disease. 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGR), the rate-limiting enzyme involved in cholesterol bio...

Abstract Humans are exposed to thousands of chemicals throughout their life. Many of these chemicals are detected in blood and have been catalogued in the Blood Exposome Database. Comprehensive hazard assessment of a che...

Abstract Generative deep learning models have demonstrated significant potential in designing drug-like molecules. However, medicinal chemistry typically requires generating analogues that combine structural similarity w...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...

To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur. Drug development invol...

Materias / palabras clave: artificial intelligence, drug discovery, bio- and cheminformatics, machine learning, machine intelligence, deep learning; Science: Science (General)