6 datasets found

The Protein Data Bank (PDB) dataset is a collection of protein structures, used for molecular docking and drug discovery.

The dataset used for molecular docking and molecular dynamics simulation to design cyclic peptide ligands as fusion inhibitors of DENV envelope protein.

DiffDock: Diffusion steps, twists, and turns for molecular docking.

GeoDirDock: a novel approach to molecular docking that enhances the accuracy and physical plausibility of ligand docking predictions.

The GFlowNet dataset is a dataset of molecules used for molecular docking and generation. It contains 300,000 molecules with their corresponding properties and structures.

GNINA dataset for molecular docking, used for benchmarking docking methods.