Concepedia

Insights of structure-based virtual screening and MPO-based SAR analysis of berberine-benzimidazole derivatives against Parkinson disease

Victor Moreira de Oliveira, Matheus Nunes da Rocha, Caio Henrique Alexandre Roberto, Francisco Nithael Melo Lúcio, Márcia Machado Marinho, Emmanuel Silva Marinho, Selene Maia de Morais

Journal of Molecular Structure · 2023 · 30 citations · 56 references

DOI

Concepts

References

56

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Ruth Huey, William Lindstrom et al. · Journal of Computational Chemistry · 2009 · 25K citations · Full text

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GROMACS: A message-passing parallel molecular dynamics implementation

Herman J. C. Berendsen, David van der Spoel, Rudi van Drunen · Computer Physics Communications · 1995 · 10.5K citations

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CHARMM36m: an improved force field for folded and intrinsically disordered proteins

Jing Huang, Sarah Rauscher, Grzegorz Nawrocki et al. · Nature Methods · 2016 · 7.6K citations · Full text

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pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires, Tom L. Blundell, David B. Ascher · Journal of Medicinal Chemistry · 2015 · 5.4K citations · Full text

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Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

Thomas A. Halgren · Journal of Computational Chemistry · 1996 · 5.3K citations

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