Shypd.aiThe largest open index of AI toolsgnina is an open-source deep learning framework for molecular docking, enabling scoring and optimizing ligands using convolutional neural networks. It is a fork of smina and AutoDock Vina, offering advanced computational biology capabilities.
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gnina is a powerful open-source molecular docking program that leverages deep learning, specifically convolutional neural networks (CNNs), for enhanced scoring and optimization of ligands. As a fork of smina and AutoDock Vina, it builds upon established methodologies while integrating modern AI techniques to improve accuracy and efficiency in drug discovery and computational chemistry. Key functionalities include docking ligands to receptor binding sites, performing flexible sidechain docking, whole protein docking, and various CNN scoring options (rescore, refinement, all). It supports different empirical scoring functions like Vinardo and allows for covalent docking. gnina is designed for technical users, providing extensive command-line options for precise control over docking parameters, minimization, and CNN model selection.
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