metadata
license: mit
language:
  - en
tags:
  - chemistry
  - medicinal chemistry
pretty_name: AggregatorAdvisor
size_categories:
  - 10K<n<100K
dataset_summary: >-
  AggregatorAdvisor identifies molecules that are known to aggregate or may
  aggregate in biochemical assays. The approach is based on the chemical
  similarity to known aggregators, and physical properties. The
  AggregatorAdvisor dataset contains 12645 compounds from 20 different sources.
citation: |-
  @article 
    {Irwin2015, title = {An Aggregation Advisor for Ligand Discovery},
    volume = {58}, ISSN = {1520-4804}, 
    url = {http://dx.doi.org/10.1021/acs.jmedchem.5b01105}, 
    DOI = {10.1021/acs.jmedchem.5b01105}, 
    number = {17}, 
    journal = {Journal of Medicinal Chemistry}, 
    publisher = {American Chemical Society (ACS)}, 
    author = {Irwin, John J. and Duan,  Da and Torosyan,  Hayarpi and Doak,  Allison K. and
    Ziebart,  Kristin T. and Sterling,  Teague and Tumanian,  Gurgen and Shoichet,  Brian K.}, 
    year = {2015}, 
    month = aug, 
    pages = {7076–7087} 
    }
config_names:
  - AggregatorAdvisor
configs:
  - config_name: AggregatorAdvisor
    data_files:
      - split: test
        path: AggregatorAdvisor/test.csv
      - split: train
        path: AggregatorAdvisor/train.csv
dataset_info:
  - config_name: AggregatorAdvisor
    features:
      - name: new SMILES
        dtype: string
      - name: substance_id
        dtype: string
      - name: aggref_index
        dtype: int64
      - name: logP
        dtype: float64
      - name: reference
        dtype: string
    splits:
      - name: train
        num_bytes: 404768
        num_examples: 10116
      - name: test
        num_bytes: 101288
        num_examples: 2529
Datasets:

maomlab
/

AggregatorAdvisor

Aggregator Advisor
