--- dataset_info: - config_name: BindingDB_filtered features: - name: Index dtype: string - name: Drug_ID dtype: string - name: Drug dtype: string - name: Target_ID dtype: string - name: Target dtype: string - name: Y dtype: float32 splits: - name: train num_examples: 24700 - config_name: CATS features: - name: Index dtype: string - name: Compound ID dtype: string - name: Drug dtype: string - name: IC50 dtype: float32 - name: Target dtype: string - name: Y dtype: float32 splits: - name: train num_examples: 136 - config_name: HIF2A features: - name: Index dtype: string - name: Y dtype: float32 - name: Drug dtype: string - name: Target dtype: string splits: - name: train num_examples: 37 - config_name: HSP90 features: - name: Index dtype: string - name: Drug dtype: string - name: IC50 (nM) dtype: float32 - name: Target dtype: string - name: Y dtype: float32 splits: - name: train num_examples: 192 - config_name: LeakyPDB features: - name: Index dtype: string - name: header dtype: string - name: smiles dtype: string - name: category dtype: string - name: seq dtype: string - name: resolution dtype: float32 - name: date dtype: string - name: type dtype: string - name: new_split dtype: string - name: CL1 dtype: bool - name: CL2 dtype: bool - name: CL3 dtype: bool - name: remove_for_balancing_val dtype: bool - name: kd/ki dtype: string - name: value dtype: float32 - name: covalent dtype: bool splits: - name: train num_examples: 19443 - config_name: MCL1 features: - name: Index dtype: string - name: Y dtype: float32 - name: Drug dtype: string - name: Target dtype: string splits: - name: train num_examples: 25 - config_name: Mpro features: - name: Index dtype: string - name: Drug dtype: string - name: Y dtype: float32 - name: Target dtype: string splits: - name: train num_examples: 2749 - config_name: SYK features: - name: Index dtype: string - name: Y dtype: float32 - name: Drug dtype: string - name: Target dtype: string splits: - name: train num_examples: 44 configs: - config_name: BindingDB_filtered data_files: - split: train path: BindingDB_filtered/train/data-* - config_name: CATS data_files: - split: train path: CATS/train/data-* - config_name: HIF2A data_files: - split: train path: HIF2A/train/data-* - config_name: HSP90 data_files: - split: train path: HSP90/train/data-* - config_name: LeakyPDB data_files: - split: train path: LeakyPDB/train/data-* - config_name: MCL1 data_files: - split: train path: MCL1/train/data-* - config_name: Mpro data_files: - split: train path: Mpro/train/data-* - config_name: SYK data_files: - split: train path: SYK/train/data-* license: cc-by-4.0 pretty_name: BALM-Benchmark tags: - chemistry - biology size_categories: - 10K ## Dataset Details ### Dataset Description ## Citation **BibTeX:** ``` ``` ## Dataset Card Contact - Rohan Gorantla (rohan.gorantla@ed.ac.uk) - Aryo Pradipta Gema (aryo.gema@ed.ac.uk) - Antonia Mey ()