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LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules

Davy Guan, Raymond Lui, Slade Matthews

2020Journal of Computer-Aided Molecular Design24 citationsDOI

Topics & Concepts

SolvationMean squared errorImplicit solvationEmpirical modellingComputer scienceAb initioSet (abstract data type)Partition (number theory)Density functional theoryQuantitative structure–activity relationshipPredictive modellingComputational chemistryAlgorithmMoleculeChemistryMathematicsMachine learningStatisticsSimulationOrganic chemistryProgramming languageCombinatoricsComputational Drug Discovery MethodsProtein Structure and DynamicsMachine Learning in Materials Science
LogP prediction performance with the SMD solvation model and the M06 density functional family for SAMPL6 blind prediction challenge molecules | Litcius