Concepedia

Developing an in silico pipeline for faster drug candidate discovery: Virtual high throughput screening with the Signature molecular descriptor using support vector machine models

Jonathan J. Chen, Donald P. Visco

Chemical Engineering Science · 2016 · 39 citations · 37 references

Concepts

PharmacyMedicinal ChemistryComputational Medicinal ChemistryDrug DesignDrug DiscoveryChemical Space ExplorationComputational Drug DiscoveryHigh-throughput ScreeningMolecular DescriptorsMolecular DockingVirtual ScreeningComputational ScreeningComputer-aided Drug DiscoveryDrug Candidate OptimizationHigh-throughput Virtual ScreeningMolecular Descriptor DataMolecular Descriptor DesignMolecular Descriptor SimilaritySupport Vector Machine Classification

References

37

Support-vector networks

Corinna Cortes, Vladimir Vapnik · Machine Learning · 1995 · 40.5K citations · Full text

Support-Vector Networks

Corinna Cortes, Vladimir Vapnik · Machine Learning · 1995 · 33K citations · Full text

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

Natural Sciences, Biophysics, Chemistry +17

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly et al. · Journal of the American Chemical Society · 1995 · 13.1K citations

Natural Sciences, Biochemistry, Biophysics +17

A tutorial on support vector regression

Alex Smola, Bernhard Schölkopf · Statistics and Computing · 2004 · 13K citations

Computing, Computer Science, Data Mining +11