Links to SAMPL special issues

The various SAMPL challenges are described in:

• “SAMPL0” paper: Nicholls, Mobley, Guthrie, Chodera, Bayly, Cooper, Pande, J. Med. Chem. 51(4):769-779 (2008).
• SAMPL1 overview: Guthrie, J. Phys. Chem. B. 113(14):4501-4507 (2009).
• SAMPL2 overview: Geballe, Skillman, Nicholls, Guthrie & Taylor, J. Computer-Aided Molecular Design, 24:259-279, 2010.
• SAMPL3 host-guest binding, hydration, and trypsin binding: Special issue of J. Computer-Aided Molecular Design, volume 26(5), 2012
• SAMPL4 hydration: Special issue of J. Computer-Aided Molecular Design, volume 28(3), 2014
• SAMPL4 host-guest and HIV integrase binding: Special issue of J. Computer-Aided Molecular Design, volume 28(4), 2014
• SAMPL5 distribution coefficients: Special issue of J. Computer-Aided Molecular Design, volume 30(11), 2016.
• SAMPL5 host-guest binding: Special issue of J. Computer-Aided Molecular Design, volume 31(1), 2017
• SAMPL6 host-guest binding and pKa prediction: Special issue of J. Computer-Aided Molecular Design, volume 32(1), 2018
• SAMPL6 Part 2 Issue 1: Octanol-water logP: Special issue of J. Computer-Aided Molecular Design, volume 34(4), 2020
• SAMPL6 Part 2 Issue 2: Octanol-water logP: Special issue of J. Computer-Aided Molecular Design, volume 34(5), 2020
• SAMPL7 host-guest binding: Special issue of J. Computer-Aided Molecular Design, volume 35(1), 2021
• SAMPL7 Issue 1: Octanol-water logP: Special Issue of J. Computer-Aided Molecular Design, volume 35(7), 2021
• SAMPL7 Issue 2: Octanol-water logP: Special Issue of J. Computer-Aided Molecular Design, volume 35(8), 2021
• SAMPL7 additional article pKa: Raddi, Voelz, J. Computer-Aided Molecular Design, 35:953-961, 2021.

The SAMPL Wikipedia page also has helpful background information.

Additional references

A full list of more than 150 SAMPL references is also available; please contact us if you are aware of papers which should be listed there.