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Analysis Scripts and Data for SAMPL5 Distribution Coefficients Submission Analysis and Reference Calculations,

Citation

Bannan, Caitlin C et al. (2016), Analysis Scripts and Data for SAMPL5 Distribution Coefficients Submission Analysis and Reference Calculations,, Collection, https://doi.org/10.7280/D1988W

Abstract

This is the supporting information associated with the analysis of the distribution coefficient part of the SAMPL5 challenge. Below are the list of the files included here. </p><p> (1) SubmissionResults.tar: this is the complete set of distribution coefficient predictions submitted for SAMPL5. </p><p> (2) 282_data_36253.tar.gz: This is the set of files provided to SAMPL5 participants before the challenge. It is also available on the Drug Design Data Resource webpage (https://drugdesigndata.org/about/sampl5). </p><p> (3) SAMPL5_SI.tar.gz: This directory includes all analysis scripts and data files for the analysis of the SAMPL5 prediction submissions. It also contains all of the input, parameter, output, and results files associated with our reference distribution coefficient calculations. </p><p> (4) allSolvents.mpg: This is a video created in VMD to visualize a simulation with water, cyclohexane, DMSO, and Acetonitrile at approximately experimental concentrations </p><p> (5) wetCyclohexane_SAMPL5_074.mpg: This is a video created with VMD to visualize a simulation with water present in cyclohexane while calculating the solvation free energy of molecule SAMPL5_074 </p><p> There are README files in all the sub-directories detailing the contents and its organization.