Concepedia

Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease

C. Shivanika, Deepak Kumar S., V. Ragunathan, Pawan Tiwari, A. Sumitha, Parthiban Brindha Devi

Journal of Biomolecular Structure and Dynamics · 2020 · 352 citations · 103 references

DOIFull text

Open access

Concepts

Abstract

clinical trials.Communicated by Ramaswamy H. Sarma.

References

103

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

, , +13

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

, , +16

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry · 1998 · 10.8K citations

, , +17

Lead- and drug-like compounds: the rule-of-five revolution

Christopher A. Lipinski · Drug Discovery Today Technologies · 2004 · 6.1K citations

, , +14

Isolation of a Novel Coronavirus from a Man with Pneumonia in Saudi Arabia

Ali M. Zaki, Sander van Boheemen, Theo M. Bestebroer et al. · New England Journal of Medicine · 2012 · 6K citations · Full text

, , +17