V-Dock: Fast Generation of Novel Drug-like Molecules Using Machine-Learning-Based Docking Score and Molecular Optimization
International Journal of Molecular Sciences（2021）
关键词
protein-ligand docking,computer-aided drug discovery,docking score prediction,quantitative estimation of drug-likeness (QED),conformational space annealing (CSA),Lipinski's rule of five,V-dock,MolFinder,deep learning,molecular property optimization
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