Datasets:
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---
license: mit
pretty_name: AggregatorAdvisor
dataset_summary: >-
Aggregator Advisor 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.
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
language:
- en
tags:
- chemistry
- medicinal chemistry
- aggregation
size_categories:
- 10K<n<100K
--- |