Hugging Face's logo

Datasets:
openadmet
/
ASAP_Polaris_OpenADMET_challenge

Tags:
chemistry
biology
drug-discovery
License:
Dataset card Data Studio Files
xet
 Community
hmacdope-omsf commited on
Commit
530d402
·
verified ·
1 Parent(s): 5cca1ff

Update README.md

Browse files
Files changed (1) hide show
  1. README.md +8 -4
README.md CHANGED
@@ -1,5 +1,9 @@
1
  ---
2
  license: mit
 
 
 
 
3
  ---
4
 
5
 
@@ -7,14 +11,14 @@ license: mit
7
 
8
  This repo contains the datasets used in the [ASAP-Polaris-OpenADMET challenge](https://polarishub.io/blog/antiviral-competition), comprising Potency, ADMET and crystallography data from [ASAP Discovery's](https://asapdiscovery.org/) SARS-CoV-2 / MERS-CoV main protease inhibitor program.
9
 
 
10
 
11
  ## Experimental data collection
12
 
13
- The crystallography experiments for the challenge were performed by the University of Oxford and Diamond Light Source. See dx.doi.org/10.17504/protocols.io.ewov194x7lr2/v1 and dx.doi.org/10.17504/protocols.io.kqdg326y7v25/v1 for the crystallography conditions for MERS-CoV and SARS-CoV-2 respectively.
14
 
15
 
16
- In-vitro inhibition assays (potency) for thechallenge were performed by the Weizmann Institute of Science. See dx.doi.org/10.17504/protocols.io.8epv5rzm4g1b/v1 and dx.doi.org/10.17504/protocols.io.81wgbye9nvpk/v4 for the experimental conditions for MERS-CoV and SARS-CoV-2 respectively.
17
 
18
 
19
- ADMET assays for this sub-challenge were performed by Bienta with protocols for microsomal stability: dx.doi.org/10.17504/protocols.io.5qpvokdb9l4o/v1 Kinetic Solubility (KSOL): dx.doi.org/10.17504/protocols.io.j8nlk8y41l5r/v1, Permeability: dx.doi.org/10.17504/protocols.io.n2bvjne6ngk5/v1 and LogD: dx.doi.org/10.17504/protocols.io.e6nvw14kdlmk/v1 at each respective link
20
-
 
1
  ---
2
  license: mit
3
+ tags:
4
+ - chemistry
5
+ - biology
6
+ - drug-discovery
7
  ---
8
 
9
 
 
11
 
12
  This repo contains the datasets used in the [ASAP-Polaris-OpenADMET challenge](https://polarishub.io/blog/antiviral-competition), comprising Potency, ADMET and crystallography data from [ASAP Discovery's](https://asapdiscovery.org/) SARS-CoV-2 / MERS-CoV main protease inhibitor program.
13
 
14
+ More detail on the competition and its design can be found at the [relevant preprint](https://chemrxiv.org/engage/chemrxiv/article-details/695db4c1900d745c43b8ec3e)
15
 
16
  ## Experimental data collection
17
 
18
+ The crystallography experiments for the challenge were performed by the University of Oxford and Diamond Light Source. See [here](https://dx.doi.org/10.17504/protocols.io.ewov194x7lr2/v1) and [here](dx.doi.org/10.17504/protocols.io.kqdg326y7v25/v1) for the crystallography conditions for MERS-CoV and SARS-CoV-2 respectively.
19
 
20
 
21
+ In-vitro inhibition assays (potency) for the challenge were performed by the Weizmann Institute of Science. See [here](https://dx.doi.org/10.17504/protocols.io.8epv5rzm4g1b/v1) and [here](dx.doi.org/10.17504/protocols.io.81wgbye9nvpk/v4) for the experimental conditions for MERS-CoV and SARS-CoV-2 respectively.
22
 
23
 
24
+ ADMET assays for this sub-challenge were performed by Bienta with protocols for [microsomal stability](https://dx.doi.org/10.17504/protocols.io.5qpvokdb9l4o/v1), [Kinetic Solubility (KSOL)](https://dx.doi.org/10.17504/protocols.io.j8nlk8y41l5r/v1), [Permeability](https://dx.doi.org/10.17504/protocols.io.n2bvjne6ngk5/v1) and [LogD](https://dx.doi.org/10.17504/protocols.io.e6nvw14kdlmk/v1) at each respective link