Datasets:
File size: 1,222 Bytes
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---
license: mit
language:
- en
tags:
- chemistry
- medicinal chemistry
pretty_name: AggregatorAdvisor
size_categories:
- 10K<n<100K
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. The Aggregator
Advisor 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
--- |