Simplex representation of molecular structure as universal QSAR/QSPR tool
V. Е. Kuz’min, A. G. Artemenko, L. N. Ognichenko, Alexander I. Hromov, Anna P. Kosinskaya, Sergii I. Stelmakh, Zoe L. Sessions, Eugene Muratov
Topics & Concepts
Quantitative structure–activity relationshipChemistryMolecular descriptorComputational chemistrySimplexCombinatorial chemistryBiological systemStereochemistryMathematicsBiologyGeometryComputational Drug Discovery MethodsChemical Thermodynamics and Molecular StructurePlant biochemistry and biosynthesis