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SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules

Basak Koca Fındık, Zeynep Pinar Haslak, Evrim Arslan, Vi̇ktorya Avi̇yente

2021Journal of Computer-Aided Molecular Design17 citationsDOI

Topics & Concepts

SolvationMoleculeChemistryPartition coefficientOctanolComputational chemistryIsodesmic reactionQuantum chemicalQuantum chemistryQuantumThermodynamicsDissociation (chemistry)Quantitative structure–activity relationshipPhysical chemistryStereochemistryPhysicsOrganic chemistrySupramolecular chemistryQuantum mechanicsFree Radicals and AntioxidantsChemical Reaction MechanismsSpectroscopy and Quantum Chemical Studies
SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules | Litcius