AI Medical Compendium Journal:
Journal of medicinal chemistry

Showing 51 to 54 of 54 articles

In Silico Prediction of Hemolytic Toxicity on the Human Erythrocytes for Small Molecules by Machine-Learning and Genetic Algorithm.

Journal of medicinal chemistry
Hemolytic toxicity of small molecules, as one of the important ADMET end points, can cause the lysis of erythrocytes membrane and leaking of hemoglobin into the blood plasma, which leads to various side effects. Thus, it is very crucial to assess the...

Machine Learning Distinguishes with High Accuracy between Pan-Assay Interference Compounds That Are Promiscuous or Represent Dark Chemical Matter.

Journal of medicinal chemistry
Assay interference compounds give rise to false-positives and cause substantial problems in medicinal chemistry. Nearly 500 compound classes have been designated as pan-assay interference compounds (PAINS), which typically occur as substructures in o...

AI-Driven Design and Development of Nontoxic DYRK1A Inhibitors.

Journal of medicinal chemistry
Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) is implicated in several human diseases, including DYRK1A syndrome, cancer, and neurodegenerative disorders such as Alzheimer's disease, making it a relevant therapeutic target. I...