International journal of molecular sciences
40243899
The control of socioeconomically important parasitic roundworms (nematodes) of animals has become challenging or ineffective due to problems associated with widespread resistance in these worms to most classes of chemotherapeutic drugs (anthelmintics...
International journal of molecular sciences
40243651
In this study, we utilized machine learning techniques to identify potential inhibitors of the MERS-CoV 3CL protease. Among the models evaluated, the Random Forest (RF) algorithm exhibited the highest predictive performance, achieving an accuracy of ...
Journal of chemical information and modeling
40241349
Artificial intelligence (AI) is revolutionizing drug discovery with unprecedented speed and efficiency. In computer-aided drug design, structure-based and ligand-based methodologies are the main driving forces for innovation. In cases where no experi...
Bioactivity optimization is a crucial and technical task in the early stages of drug discovery, traditionally carried out through iterative substituent optimization, a process that is often both time-consuming and expensive. To address this challenge...
Journal of chemical information and modeling
40230275
The classification models built on class imbalanced data sets tend to prioritize the accuracy of the majority class, and thus, the minority class generally has a higher misclassification rate. Different techniques are available to address the class i...
Drug discovery before the 20th century often focused on single genes, molecules, cells, or organs, failing to capture the complexity of biological systems. The emergence of protein-protein interaction network studies in 2001 marked a turning point an...
Artificial intelligence (AI) is driving innovation in clinical pharmacology and translational science with tools to advance drug development, clinical trials, and patient care. This review summarizes the key takeaways from the AI preconference at the...
The rise in antimicrobial resistance poses a worldwide threat, reducing the efficacy of common antibiotics. Determining the antimicrobial activity of new chemical compounds through experimental methods remains time-consuming and costly. While compoun...
Non-ribosomal peptides (NRPs) are promising lead compounds for novel antibiotics. Bioinformatic mining of silent microbial NRPS gene clusters provide crucial insights for the discovery and de novo design of bioactive peptides. Here, we describe the e...
The future of drug discovery may be artificial intelligence (AI), but its present is not. AI is in its infancy in the field. To help AI mature, developers need nonproprietary, open, large, high-quality datasets to train and validate models, managed b...