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Predicting octanol/water partition coefficients and pKa for the SAMPL7 challenge using the SM12, SM8 and SMD solvation models

Sergio A. Rodríguez, Jasmine Vy Tran, Spencer J. Sabatino, Andrew S. Paluch

2022Journal of Computer-Aided Molecular Design15 citationsDOI

Topics & Concepts

SolvationPartition coefficientOctanolPartition (number theory)Water modelChemistrySolvent modelsMoleculeImplicit solvationThermodynamicsSolventPhase (matter)Solvation shellComputational chemistryChemical physicsMolecular dynamicsPhysicsOrganic chemistryMathematicsCombinatoricsFree Radicals and AntioxidantsComputational Drug Discovery MethodsChemistry and Chemical Engineering
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