Computational methods have revolutionised drug design by integrating molecular dynamics simulations with advanced free energy calculations. This approach allows researchers to predict binding ...
G-protein-coupled receptors (GPCRs) are one of the largest families of cell surface proteins in the human body that recognize hormones, neurotransmitters, and drugs. These receptors regulate a wide ...
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 ...
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 ...
Researchers from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...
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 ...
A quick, purification-free method was developed by researchers at the Institute of Science Tokyo, to capture the detailed 3D structures of flexible sugar molecules. By growing crystals of galectin-10 ...
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