Automated High Throughput pKa and Distribution Coefficient Measurements of Pharmaceutical Compounds for SAMPL8 Blind Prediction Challenge

Aakankschit Nandkeolyar, Matthew Bahr
2020 Zenodo  
Presentation for the SAMPL Satellite conference at the German Conference on Cheminformatics. This presentation describes the automated taken to estimate the distribution coefficients and pKas of a set of compounds from GlaxoSmithKline (GSK). This is dataset was built for the SAMPL8 blind prediction challenge.
doi:10.5281/zenodo.4245127 fatcat:g2hqtnedrjax3a4c6jjsbf3cbq