Organophosphate esters (OPEs) are widely used as flame retardants and plasticizers in daily commodities and building materials. Some OPEs, acting as agonists of the thyroid-stimulating hormone receptor (TSHR), may contribute to the development of thy...
Deep learning-based generative adversarial network (GAN) frameworks have recently been developed to expedite the drug discovery process. These models generate novel molecules from scratch and validate them through molecular docking simulation to iden...
Accurately predicting protein-ligand interactions is crucial for understanding cellular processes. We introduce SurfDock, a deep-learning method that addresses this challenge by integrating protein sequence, three-dimensional structural graphs and su...
Journal of chemical information and modeling
Nov 27, 2024
Cyanobacteria strains have the potential to produce bioactive compounds that can be used in therapeutics and bioremediation. Therefore, compiling all information about these compounds to consider their value as bioresources for industrial and researc...
Breast cancer dominates women's mortality, and among other factors, mutations in the BRCA1 gene are significant risk factors. Several approaches are followed to treat the BRCA1 affected cancer patients. However, specific BRCA1 inhibitors are not avai...
BACKGROUND: Tuberculosis is an infectious disease that has become endemic worldwide. The causative bacteria (Mtb) is targeted via several exciting drug targets. One newly discovered target is the Fatty Acyl-CoA synthase, which plays a significant ro...
Journal of chemical information and modeling
Nov 22, 2024
The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity between liga...
Despite the significant potential of generative models, low synthesizability of many generated molecules limits their real-world applications. In response to this issue, we develop ClickGen, a deep learning model that utilizes modular reactions like ...
INTRODUCTION: Hypericum perforatum L. (HPL) is extensively researched domestically and internationally as a medicinal plant. However, no reports of studies related to the anticoagulant activity of HPL have been retrieved. The specific bioactive compo...
In the race to combat ever-evolving diseases, the drug discovery process often faces the hurdles of high-cost and time-consuming procedures. To tackle these challenges and enhance the efficiency of identifying new therapeutic agents, we introduce Vir...
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