Concepedia

Exploration of Novel Lichen Compounds as Inhibitors of SARS-CoV-2 Mpro: Ligand-Based Design, Molecular Dynamics, and ADMET Analyses

Amit Gupta, Niharika Sahu, Ashish P. Singh, Vinay Kumar Singh, Suresh C. Singh, Vijay Jagdish Upadhye, Alen T. Mathew, Rajnish Kumar, Rajeshwar P. Sinha

Applied Biochemistry and Biotechnology · 2022 · 30 citations · 34 references

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34

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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A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.9K citations

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GROMACS: Fast, flexible, and free

David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations

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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Antoine Daina, Olivier Michielin, Vincent Zoete · Scientific Reports · 2017 · 17.1K citations · Full text

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A new coronavirus associated with human respiratory disease in China

Fan Wu, Zhao Su, Bin Yu et al. · Nature · 2020 · 12.9K citations · Full text

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