![]() ![]() LIT-PCBA - Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement (online).Cross-docking benchmark - for automated pose and ranking prediction of ligand binding (cross-docking data set containing 4,399 protein-ligand complexes across 95 protein targets) (online).VirtualFlow Ants - Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization (standalone). ![]() AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings (new scoring function, simultaneous docking of multiple ligands, and a batch mode for docking a large number of ligands) (standalone and online).Vina-GPU - Accelerating AutoDock Vina with GPUs (standalone).DeepFrag - An Open-Source Browser App for Deep-Learning Lead Optimization (online). ![]()
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