Concepedia

Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines

Huanxiang Liu, Xiaojun Yao, Ruisheng Zhang, M.C. Liu, Ziyue Hu, B. T. Fan

Journal of Computer-Aided Molecular Design · 2005 · 35 citations · 24 references

Open access

Concepts

Natural SciencesChemistryPharmacokineticsComputational ChemistryOrganic ChemistryMolecular DescriptorsMolecular ModelingMolecular Property PredictionPartition CoefficientStructure PredictionSupport Vector MachinesComputational Prediction ModelsLeast Squares Support Vector MachinesMolecular Structure DeterminationPartition Coefficient PredictionPhysicochemical Property ModelingPredictive Modeling Of BioactivityStructure-property Relationship AnalysisTissue Partition Coefficients

References

24

Statistical Learning Theory

Yuhai Wu, Vladimir Vapnik · Technometrics · 1999 · 27K citations

Computing, Computer Science, Machine Learning +12

Least Squares Support Vector Machine Classifiers

Johan A. K. Suykens, Joos Vandewalle · Neural Processing Letters · 1999 · 9.4K citations · Full text

Computing, Computer Science, Data Mining +6

Advances in kernel methods: support vector learning

Bernhard Schölkopf, Christopher J. C. Burges, Alexander J. Smola · 1999 · 5.8K citations

Computing, Computer Science, Data Mining +16

Quantum chemistry program exchange

Donald B. Boyd · Chemometrics and Intelligent Laboratory Systems · 1987 · 1.1K citations

Natural Sciences, Chemistry, Physics +9

Estimation of Dependences Based on Empirical Data.

E. Shoesmith, Vladimir Vapnik, Samuel Kotz · Journal of the Royal Statistical Society Series D (The Statistician) · 1984 · 774 citations

Natural Sciences, Economics, Econometrics +11