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Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge

Mehtap Işık, Teresa Danielle Bergazin, Thomas Fox, Andrea Rizzi, John D. Chodera, David L. Mobley

2020Journal of Computer-Aided Molecular Design77 citationsDOIOpen Access PDF

Topics & Concepts

Partition coefficientOctanolProtonationBenchmark (surveying)ChemistryAqueous solutionCyclohexanePartition (number theory)MathematicsComputer scienceCombinatoricsPhysical chemistryOrganic chemistryGeodesyIonGeographyComputational Drug Discovery MethodsProtein Structure and DynamicsFree Radicals and Antioxidants
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