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

Neo-1 is the first model to unify de novo molecular generation and atomic-level structure prediction in a single model, by generating latent representations of whole molecules instead of predicting ...

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 ...