Journal of Computer-Aided Molecular Design

, Volume 26, Issue 5, pp 473–474 | Cite as

SAMPL3: blinded prediction of host–guest binding affinities, hydration free energies, and trypsin inhibitors

  • A. Geoffrey SkillmanEmail author

This special issue of the Journal of Computer-Aided Molecular Design is the culmination of the 4th Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL) challenge and workshop. SAMPL3 had three datasets: blinded small-molecule hydration energies, provided by Peter Guthrie [1]; two novel host–guest systems, including eleven unpublished binding energies, provided by Adam Urbach and Lyle Issacs [2], and a monumental dataset including structural and affinity data for 500 fragments against Trypsin, provided by Tom Peat [3]. The SAMPL3 workshop saw over 40 attendees while the SAMPL3 challenge received 103 submissions from 23 participating groups using a variety of methods including: discrete and dynamic conformational sampling; implicit, semi-implicit and explicit water models; and myriad of force-fields and charge models. Gilson [2] and Geballe [1] have provided summaries of the host–guest challenge and solvation-energy challenge respectively. As with prior SAMPL...


Hydration Energy Hydration Free Energy Electrostatic Model Guest System Affinity Prediction 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  1. 1.OpenEye Scientific SoftwareSanta FeUSA

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