---
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 
---

# Aggregator Advisor