Computational Drug Discovery and Repurposing for the Treatment of COVID-19: A Systematic Review

TL;DR: Covering all activities concerned with emergency medicine, it is the journal to turn to for information to help increase the ability to understand, recognize and treat emergency conditions.

TL;DR: In this article, the authors provide an introduction to molecular docking and to the different docking procedures with a focus on several considerations and protocols, including protonation states, active site waters and consensus, that can greatly improve the docking results.

TL;DR: In this paper , a review summarizes representative structures and typically potential therapy agents that target SARS-CoV-2 or some critical proteins for viral pathogenesis, providing insights into the mechanisms underlying viral infection, prevention of infection, and treatment.

TL;DR: The epidemic and etiological characteristics of 2019-nCoV are described, its essential biological features, including tropism and receptor usage, are discussed, approaches for disease prevention and treatment are summarized, and speculation on the transmission route is speculated.

TL;DR: This data indicates that the main proteinase of SARS-CoV, 3CLpro, is an attractive target for therapeutics against SARS owing to its fundamental role in viral replication, and five novel small molecules that show potent inhibitory activity toward 3CL Pro are identified.

TL;DR: Recent progress and challenges in computational techniques that enable the prediction and analysis of in vitro and in vivo drug-response phenotypes are reviewed.