Virtual Screening - Groups

PDBBind

A dataset of 3D structures of about 10k complexes, i.e., structures of ligands docked in binding pockets of proteins.

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DUD-E

A dataset of 102 proteins, 22,886 active compounds, and over 1M decoys for training and testing.

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DUD-E and PDBBind

A new benchmark dataset for structure-based virtual screening, constructed based on DUD-E and PDBBind databases.

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CrossDocked 2022

CrossDocked 2022 dataset for structure-based virtual screening, used for benchmarking docking methods.

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MOSES and HIV datasets

The MOSES dataset is a large dataset of molecules, and the HIV dataset is a subset of the MOSES dataset containing 41127 molecules.

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Lit-pcba: an unbiased data set for machine learning and virtual screening

The LIT-PCBA dataset contains experimentally confirmed active and inactive compounds for 15 targets.

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DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Sc...

Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery....

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Ligand-Based Virtual Screening dataset

The dataset used in the paper is the Ligand-Based Virtual Screening dataset, which is a large-scale dataset for virtual screening.

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8 datasets found