Concepedia

Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Necmi Dege, Halil Gökçe, Onur Erman Doĝan, Gökhan Alpaslan, Tuğgan Ağar, S. Muthu, Yusuf Sert

Colloids and Surfaces A Physicochemical and Engineering Aspects · 2022 · 387 citations · 34 references

DOI

Concepts

References

34

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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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

, , +17

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

, , +16

Hirshfeld surface analysis

Mark A. Spackman, Dylan Jayatilaka · CrystEngComm · 2008 · 7.8K citations

, , +12

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

, , +6