README.md

---
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<n<100K
---

# Dataset Card for BALM-Benchmark

<!-- Provide a quick summary of the dataset. -->

## Dataset Details

### Dataset Description

## Citation

<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->

**BibTeX:**

```

```

## Dataset Card Contact

- Rohan Gorantla ([email protected])
- Aryo Pradipta Gema ([email protected])
- Antonia Mey ()