text: 75,81,1492096021157056522,1138012858988617728,Hannes Stärk,Our new paper is out!🧬 EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction <LINK> Fast 3D structure predictions in which molecules bind to proteins! With the lovely team @octavianEganea @lucky_pattanaik @BarzilayRegina Tommi Jaakkola 🤗 1/2 <LINK> @octavianEganea has a nice thread describing the paper: <LINK> What I wish to add is that the code is available here: <LINK> You can easily use it to predict the binding structures of your own ligand-protein pairs! 2/2,https://arxiv.org/abs/2202.05146,"Predicting how a drug-like molecule binds to a specific protein target is a core problem in drug discovery. An extremely fast computational binding method would enable key applications such as fast virtual screening or drug engineering. Existing methods are computationally expensive as they rely on heavy candidate sampling coupled with scoring, ranking, and fine-tuning steps. We challenge this paradigm with EquiBind, an SE(3)-equivariant geometric deep learning model performing direct-shot prediction of both i) the receptor binding location (blind docking) and ii) the ligand's bound pose and orientation. EquiBind achieves significant speed-ups and better quality compared to traditional and recent baselines. Further, we show extra improvements when coupling it with existing fine-tuning techniques at the cost of increased running time. Finally, we propose a novel and fast fine-tuning model that adjusts torsion angles of a ligand's rotatable bonds based on closed-form global minima of the von Mises angular distance to a given input atomic point cloud, avoiding previous expensive differential evolution strategies for energy minimization. ",EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction,2,"['Our new paper is out!🧬\nEquiBind: Geometric Deep Learning for Drug Binding Structure Prediction <LINK>\n\nFast 3D structure predictions in which molecules bind to proteins!\n\nWith the lovely team @octavianEganea @lucky_pattanaik @BarzilayRegina Tommi Jaakkola 🤗\n1/2 <LINK>', '@octavianEganea has a nice thread describing the paper: https://t.co/TYjKHSj9RD\n\nWhat I wish to add is that the code is available here: https://t.co/5pEcYPJY6E\n\nYou can easily use it to predict the binding structures of your own ligand-protein pairs!\n2/2']",22,02,485