Blind prediction of solvation free energies from the SAMPL4 challenge

Overview of attention for article published in Perspectives in Drug Discovery and Design, March 2014

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In the top 25% of all research outputs scored by Altmetric
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Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge

Computational Chemistry Daily, 29 Jun 2021

link.springer.com - The Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges focuses the computational…

SAMPL6 challenge results from $$pK_a$$pKa predictions based on a general Gaussian process model

Computational Chemistry Daily, 16 Apr 2019

link.springer.com - A variety of fields would benefit from accurate \(pK_a\) predictions, especially drug design due to the…