Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography

SARS-CoV-2 Mpro inhibitors with antiviral activity in a transgenic mouse model

(2021) Jingxin Qiao et al.   SCIENCE

Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease

(2021) Hylemariam Mihiretie Mengist et al.   Frontiers in Chemistry

Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking

(2021) Marion Schuller et al.   Science Advances

Strategic analyses to identify key structural features of antiviral/antimalarial compounds for their binding interactions with 3CLpro, PLpro and RdRp of SARS-CoV-2: in silico molecular docking and dynamic simulation studies

(2021) Ashish M. Dhote et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In silico Studies on the Interaction between Mpro and PLpro From SARS‐CoV‐2 and Ebselen, its Metabolites and Derivatives

(2021) Pablo Andrei Nogara et al.   Molecular Informatics

Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing

(2021) Serdar Durdagi et al.   STRUCTURE

Inhibition mechanism of SARS-CoV-2 main protease by ebselen and its derivatives

(2021) Kangsa Amporndanai et al.   Nature Communications

The neutralization effect of montelukast on SARS-CoV-2 is shown by multiscale in silico simulations and combined in vitro studies

(2021) Serdar Durdagi et al.   MOLECULAR THERAPY

Covid-19: UK becomes first country to authorise antiviral molnupiravir

(2021) Elisabeth Mahase   BMJ-British Medical Journal

α-Ketoamides as Broad-Spectrum Inhibitors of Coronavirus and Enterovirus Replication: Structure-Based Design, Synthesis, and Activity Assessment

(2020) Linlin Zhang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment screening targeting Ebola virus nucleoprotein C-terminal domain identifies lead candidates

(2020) David J. Aceti et al.   ANTIVIRAL RESEARCH

Déjà vu: Stimulating open drug discovery for SARS-CoV-2

(2020) Sean Ekins et al.   DRUG DISCOVERY TODAY

Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies

(2020) Sanjay Gupta et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

The proximal origin of SARS-CoV-2

(2020) Kristian G. Andersen et al.   NATURE MEDICINE

Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

(2020) Wenhao Dai et al.   SCIENCE

The ePix10k 2-megapixel hard X-ray detector at LCLS

(2020) Tim Brandt van Driel et al.   JOURNAL OF SYNCHROTRON RADIATION

High-Throughput Screening: today’s biochemical and cell-based approaches

(2020) Vincent Blay et al.   DRUG DISCOVERY TODAY

Montelukast drug activity and potential against severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2)

(2020) Dennis C. Copertino et al.   JOURNAL OF MEDICAL VIROLOGY

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Two Methods, one Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses

(2020) Gerhard Klebe et al.   ChemMedChem

Progress in Developing Inhibitors of SARS-CoV-2 3C-Like Protease

(2020) Qingxin Li et al.   Microorganisms

An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

(2016) Thanigaimalai Pillaiyar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent developments inCrystFEL

(2016) Thomas A. White et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

OnDA: online data analysis and feedback for serial X-ray imaging

(2016) Valerio Mariani et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Linac Coherent Light Source data analysis usingpsana

(2016) D. Damiani et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Concentric-flow electrokinetic injector enables serial crystallography of ribosome and photosystem II

(2015) Raymond G Sierra et al.   NATURE METHODS

Cheetah: software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data

(2014) Anton Barty et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Nanoflow electrospinning serial femtosecond crystallography

(2012) Raymond G. Sierra et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

The World Must Build On Three Decades Of Scientific Advances To Enable A New Generation To Live Free Of HIV/AIDS

(2012) Anthony S. Fauci et al.   HEALTH AFFAIRS

CrystFEL: a software suite for snapshot serial crystallography

(2012) Thomas A. White et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Overview of theCCP4 suite and current developments

(2011) Martyn D. Winn et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

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The Persistent Legacy of the 1918 Influenza Virus

(2009) David M. Morens et al.   NEW ENGLAND JOURNAL OF MEDICINE

Global trends in emerging infectious diseases

(2008) Kate E. Jones et al.   NATURE