haneulpark commited on
Commit
de91d1e
·
verified ·
1 Parent(s): 2679ef1

Update README.md

Browse files
Files changed (1) hide show
  1. README.md +31 -3
README.md CHANGED
@@ -1,3 +1,31 @@
1
- ---
2
- license: mit
3
- ---
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ---
2
+ license: mit
3
+ pretty_name: AggregatorAdvisor
4
+ dataset_summary: >-
5
+ Aggregator Advisor identifies molecules that are known-to aggregate or may aggregate in biochemical assays.
6
+ The approach is based on the chemical similarity to known aggregators, and physical properties.
7
+ citation: >-
8
+ @article{Irwin2015,
9
+ title = {An Aggregation Advisor for Ligand Discovery},
10
+ volume = {58},
11
+ ISSN = {1520-4804},
12
+ url = {http://dx.doi.org/10.1021/acs.jmedchem.5b01105},
13
+ DOI = {10.1021/acs.jmedchem.5b01105},
14
+ number = {17},
15
+ journal = {Journal of Medicinal Chemistry},
16
+ publisher = {American Chemical Society (ACS)},
17
+ 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.},
18
+ year = {2015},
19
+ month = aug,
20
+ pages = {7076–7087}
21
+ }
22
+ config_names:
23
+ - AggregatorAdvisor
24
+ configs:
25
+ - config_name: AggregatorAdvisor
26
+ data_files:
27
+ - split: test
28
+ path: AggregatorAdvisor/test.csv
29
+ - split: train
30
+ path: AggregatorAdvisor/train.csv
31
+ ---