Molecular size and molecular structure: Discriminating their changes upon chemical reactions in terms of information entropy
Denis Sh. Sabirov, Alina A. Tukhbatullina, Igor S. Shepelevich
Topics & Concepts
Molecular descriptorEntropy (arrow of time)MoleculeChemistryStatistical physicsComputational chemistryBiological systemThermodynamicsQuantitative structure–activity relationshipPhysicsStereochemistryOrganic chemistryBiologyComputational Drug Discovery MethodsMachine Learning in Materials Sciencethermodynamics and calorimetric analyses