CovDocker provides a large ML-ready benchmark for covalent protein-ligand docking by decomposing the problem into reactive site prediction, covalent reaction prediction, and covalent pose prediction, with baseline models and data.
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CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions
CovDocker provides a large ML-ready benchmark for covalent protein-ligand docking by decomposing the problem into reactive site prediction, covalent reaction prediction, and covalent pose prediction, with baseline models and data.