Concepedia

Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling

Ouafa Dammene Debbih, Wissam Mazouz, Ouided Benslama, Bachir Zouchoune, Ilhem Selatnia, Rafika Bouchene, Assia Sid, Sofiane Bouacida, Paul Mosset

Journal of Chemical Sciences · 2024 · 11 citations · 74 references

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74

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

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

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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

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

S. H. Vosko, L. Wilk, Marwan Nusair · Canadian Journal of Physics · 1980 · 20.7K citations · Full text

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

Christopher A. Lipinski, Franco Lombardo, Beryl W. Dominy et al. · Advanced Drug Delivery Reviews · 1997 · 11.2K citations

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