Concepedia

T-scale as a novel vector of topological descriptors for amino acids and its application in QSARs of peptides

Feifei Tian, Peng Zhou, Zhiliang Li

Journal of Molecular Structure · 2006 · 155 citations · 41 references

Concepts

PharmacyBiochemistryMedicinal ChemistryDrug DesignDrug DiscoveryStructure-activity RelationshipsChemical Space AnalysisChemical Space ExplorationMolecular DescriptorsPeptide Drug DiscoveryProtein StructureQuantitative Structure-activity RelationshipsAmino AcidsMolecular Descriptor DesignPeptide Bond GeometryPeptide Structure - Activity RelationshipsTopological Analysis Of Biomolecular StructuresTopological DescriptorsTopological Steric Parameters

References

41

PLS-regression: a basic tool of chemometrics

Svante Wold, Michael Sjöstróm, Lennart Eriksson · Chemometrics and Intelligent Laboratory Systems · 2001 · 9.7K citations

Natural Sciences, Chemistry, Analytical Chemistry +6

Characterization of molecular branching

Milan Randić · Journal of the American Chemical Society · 1975 · 3.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses

Svante Wold, Axel Ruhe, Herman Wold et al. · SIAM Journal on Scientific and Statistical Computing · 1984 · 2.5K citations

Pharmacy, Biochemistry, Biomolecular Modeling +12

PLS regression methods

Agnar Höskuldsson · Journal of Chemometrics · 1988 · 1.9K citations

Business, Computer Science, Data Science +15

Topological Index. A Newly Proposed Quantity Characterizing the Topological Nature of Structural Isomers of Saturated Hydrocarbons

Haruo Hosoya · Bulletin of the Chemical Society of Japan · 1971 · 1.3K citations

Natural Sciences, Chemistry, Mathematics +12