Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...

Water molecules are emerging as pivotal players in drug design and the molecular dynamics of protein–ligand complexes. Their unique properties not only mediate solvation effects and contribute to the ...

About one-third of all drugs approved by the Food and Drug Administration target the largest family of cell membrane receptors called G protein-coupled receptors (GPCRs). GPCRs are indispensable for ...

This process is costly, time-consuming, and has a low success rate. KAIST researchers have developed an AI model that, using only information about the target protein, can design optimal drug ...

Genesis’ proprietary foundation model – Pearl – outperforms frontier models, including AlphaFold 3, on key benchmarks that predict utility in real-world drug discovery Pearl’s performance improved ...