Published July 2, 2024 | Version v1
Dataset Open

100 by 100 Generated Ligands from CrossDocked2020 Benchmark Pockets with DeepICL

  • 1. ROR icon Korea Advanced Institute of Science and Technology

Description

100 ligands are generated for each pocket in CrossDocked2020 benchmark set, following the splitting method of [Luo et al.](https://arxiv.org/pdf/2203.10446)

Note that DeepICL was trained on PDBbind v.2020, thus an overlap of pockets between the training set and CrossDocked2020 test set may exist.

  • Validity: 99.08 %
  • Uniqueness: 98.67 %
  • Novelty: 99.18 %

Files

Files (27.9 MB)

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Additional details

Software

Programming language
Python