# SAMPL6 Physicochemical Propery Prediction Challenges

## pKa Challenge

This challenge consists of predicting microscopic and macroscopic pKas of 24 small organic molecules. 
These fragment-like small molecules are selected for their similarity to kinase inhibitors and for experimental tractability. 
Our aim is to evaluate how well current pKa prediction methods perform with drug fragment-like molecules through blind predictions.

For detailed instructions for pKa challenge: [SAMPL6/pKa_challenge_instructions.md](https://github.com/MobleyLab/SAMPL6/blob/pKa/pKa_challenge_instructions.md)

Challenge start date: Oct 24, 2017 
Challenge submission due: Jan 10, 2018  


## logD Challenge

SAMPL6 Physical Property prediction challenge will include distribution coefficients prediction of kinase inhibitor fragment-like small molecules.
Currently Mehtap Isik from Dr. John Chodera's group is measuring experimental logD values, in collaboration with Merck's Preformulation Group at Rahway.
The decision on challenge timeframe will be made once the collection of experimental data is completed. 
logD prediction challenge will most likely take place in early 2018, after SAMPL8 workshop. 
This repo will be updated accordingly.

 

# SAMPL6 Physicochemical Propery Prediction Challenges

## pKa Challenge

This challenge consists of predicting microscopic and macroscopic pKas of 24 small organic molecules. 
These fragment-like small molecules are selected for their similarity to kinase inhibitors and for experimental tractability. 
Our aim is to evaluate how well current pKa prediction methods perform with drug fragment-like molecules through blind predictions.

For detailed instructions for pKa challenge: [SAMPL6/pKa_challenge_instructions.md](https://github.com/MobleyLab/SAMPL6/blob/pKa/pKa_challenge_instructions.md)

Challenge start date: Oct 25, 2017 
Challenge submission due: Jan 10, 2018  


## logD Challenge

SAMPL6 Physical Property prediction challenge will include distribution coefficients prediction of kinase inhibitor fragment-like small molecules.
Currently Mehtap Isik from Dr. John Chodera's group is measuring experimental logD values, in collaboration with Merck's Preformulation Group at Rahway.
The decision on challenge timeframe will be made once the collection of experimental data is completed. 
logD prediction challenge will most likely take place in early 2018, after SAMPL8 workshop. 
This repo will be updated accordingly.

 

Update pKa challenge announcement date as Oct 25.
Update pKa challenge announcement date as Oct 25.