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
Challenge start date: Oct 25, 2017
Challenge submission due: Jan 23, 2018
Experimental pKa measurements were made available in this repository after the pKa challenge deadline and can be found here: pKa/experimental_data/
This challenge consists of predicting the octanol-water partition coefficients (log P) of 11 small molecules that resemble fragments of small molecule protein kinase inhibitors. Our aim is to evaluate how well current models can capture the transfer free energy of small molecules between different solvent environments through blind predictions.
For detailed instructions for log P challenge: SAMPL6/logP_challenge_instructions.md
Challenge start date: Nov 1, 2018
Challenge submission due: Mar 22, 2019
Experimental log P measurements were added to this repository after the log P challenge deadline and can be found here: logP/experimental_data/