Concepedia

Multiple virtual screening approaches for finding new Hepatitis c virus RNA-dependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors

Mahmoud ElHefnawi, Mohammad ElGamacy, Mohamed Fares

BMC Bioinformatics · 2012 · 37 citations · 32 references

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References

32

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 15.8K citations

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<i>PRODRG</i>: a tool for high-throughput crystallography of protein–ligand complexes

Alexander W. Schüttelkopf, Daan M. F. van Aalten · Acta Crystallographica Section D Biological Crystallography · 2004 · 4.8K citations · Full text

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

John J. Irwin, Brian K. Shoichet · Journal of Chemical Information and Modeling · 2004 · 4K citations · Full text

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

Tianbo Liu, Yu‐Ting Lin, X. Wen et al. · Nucleic Acids Research · 2006 · 2.1K citations · Full text

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

Craig Knox, Vivian Law, Timothy Jewison et al. · Nucleic Acids Research · 2010 · 1.8K citations · Full text