Datasets:
File size: 1,719 Bytes
de91d1e 5d23fb9 de91d1e 5d23fb9 08b9802 720771b de91d1e 24a70e9 de91d1e d699929 db4f4fa d699929 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 |
---
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
|