INTRODUCTION: Drug-metabolizing enzymes (DMEs) and transporters (DTs) play integral roles in drug metabolism and drug-drug interactions (DDIs) which directly impact drug efficacy and safety. It is well-established that inhibition of DMEs and DTs ofte...
Bulletin of the World Health Organization
40342853
Susana Vázquez Torres talks to Ana Lesher Treviño about AI-guided protein design for antivenoms and her aim to improve access to lifesaving treatments in low-resource settings.
The recent progress of deep generative models in modeling complex real-world data distributions has enabled the generation of novel compounds with potential therapeutic applications for various diseases. However, most studies fail to optimize the pro...
Journal of chemical information and modeling
40293047
This study introduces PROFIS, a new generative model capable of the design of structurally novel and target-focused compound libraries. The model relies on a recurrent neural network that was trained to decode embedded molecular fingerprints into SMI...
Biochemical and biophysical research communications
40288261
The MYC protein is an oncoprotein that plays a crucial role in various cancers. Although its significance has been well recognized in research, the development of drugs targeting MYC remains relatively slow. In this study, we developed a novel MYC pe...
Traditional drug design faces significant challenges due to inherent chemical and biological complexities, often resulting in high failure rates in clinical trials. Deep learning advancements, particularly generative models, offer potential solutions...
Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate external knowled...
The integration of deep learning, particularly AI-Generated Content, with high-quality data derived from ab initio calculations has emerged as a promising avenue for transforming the landscape of scientific research. However, the challenge of designi...