Concepedia

Structural confirmation, single X-ray crystallographic behavior, molecular docking and other physico-chemical properties of gerberinol, a natural dimethyl dicoumarol from Gerbera lanuginosa Benth. (Compositae)

Goutam Brahmachari, S. Das, Abhishek Kumar, Neeraj Misra, Sakshi Sharma, Vivek K. Gupta

Journal of Molecular Structure · 2017 · 14 citations · 47 references

Concepts

PharmacyBiochemistryPharmacologyDrug DesignDrug DiscoveryStructure-activity RelationshipsLigand-based DesignMolecular DescriptorsMolecular DockingNatural Product Drug DiscoveryStructure-activity Relationship AnalysisX-ray CrystallographyChemical PropertiesLigand Binding AnalysisMolecular Docking AnalysisMolecular Docking OptimizationTerpenoid Glycosides

References

47

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

A short history of<i>SHELX</i>

George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography · 2007 · 87.4K citations · Full text

Natural Sciences, Biophysics, Chemistry +16

UCSF Chimera—A visualization system for exploratory research and analysis

Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang et al. · Journal of Computational Chemistry · 2004 · 47.8K citations

Computing, Bioinformatics, Visualization +17

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 39.8K citations

Life Sciences, Biochemistry, Bioinformatics +10