Peter Marples
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View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: Crystallographic Fragment Screening of the Dengue Virus Polymerase Reveals Multiple Binding Sites for the Development of Non-nucleoside Antiflavivirals
Crystallographic Fragment Screening of the Dengue Virus Polymerase Reveals Multiple Binding Sites for the Development of Non-nucleoside Antiflavivirals Open
Dengue viruses (DENVs) infect approximately 400 million people each year, and currently, there are no effective therapeutics available. To explore potential starting points for antiviral drug development, we conducted a large-scale crystal…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data Open
Computational blind challenges offer critical, unbiased assessment opportunities to assess and accelerate scientific progress, as demonstrated by a breadth of breakthroughs over the last decade. We report the outcomes and key insights from…
View article: Discovery of orally bioavailable Zika and West Nile Virus antiviral compounds targeting the NS2B-NS3 protease
Discovery of orally bioavailable Zika and West Nile Virus antiviral compounds targeting the NS2B-NS3 protease Open
Flaviviruses are a class of pathogenic viruses with pandemic potential which are typically transmitted via infected arthropods. In particular, Zika virus is sexually transmissible and causes congenital malformations if infection occurs dur…
View article: Crystallographic fragment screening of the dengue virus polymerase reveals multiple binding sites for the development of non-nucleoside antiflavivirals
Crystallographic fragment screening of the dengue virus polymerase reveals multiple binding sites for the development of non-nucleoside antiflavivirals Open
Dengue viruses (DENV) infect approximately 400 million people each year, and there are currently no effective therapeutics available. To explore potential starting points for antiviral drug development, we conducted a large-scale crystallo…
View article: Crystal structure of Enterovirus A71 2A protease mutant C110A containing VP1-2A junction in the active site apo structure (C1 PDB: 9FGO) used for fragment screen and compound soaking v1
Crystal structure of Enterovirus A71 2A protease mutant C110A containing VP1-2A junction in the active site apo structure (C1 PDB: 9FGO) used for fragment screen and compound soaking v1 Open
This protocol describes the crystallization of Enterovirus 71 (EV-71) 2A protease mutant C110A containing the VP1-2A junction in the active site. The crystals form within 12-24 hours using a crystallization screen composed of 1.8M NaCl and…
View article: READDI protocol: Crystallisation of Dengue NS5 RdRp in I222 v1
READDI protocol: Crystallisation of Dengue NS5 RdRp in I222 v1 Open
The crystallisation protocol and buffer conditions used to obtain reproducible Dengue virus serotype 2 RNA-dependent RNA polymerase crystals in I222 suitable for XChem fragment screening.
View article: Accelerating Drug Discovery With High‐Throughput Crystallographic Fragment Screening and Structural Enablement
Accelerating Drug Discovery With High‐Throughput Crystallographic Fragment Screening and Structural Enablement Open
Fragment‐based drug discovery is a well‐established method for the identification of chemical starting points for development into clinical candidates. Historically, crystallographic fragment screening was perceived to be low‐throughput an…
View article: Crystallisation of West Nile virus NS2B-NS3 protease in P64 (PDB ID:8CO8) v2
Crystallisation of West Nile virus NS2B-NS3 protease in P64 (PDB ID:8CO8) v2 Open
West Nile virus NS2B-NS3 innactive fusion protease was crystallized using vapor diffusion in Morpheus screen conditions at pH 8.5. Hexagonal rod-shaped crystals grew to ~50 μm in length after 14 days at 20°C. The crystals belonged to space…
View article: Crystallisation of West Nile virus NS2B-NS3 protease in P64 (PDB ID:8CO8) v1
Crystallisation of West Nile virus NS2B-NS3 protease in P64 (PDB ID:8CO8) v1 Open
West Nile virus NS2B-NS3 protease was crystallized using vapor diffusion in Morpheus screen conditions at pH 8.5. Hexagonal rod-shaped crystals grew to ~50 μm in length after 14 days at 20°C. The crystals belonged to space group P64 and di…
View article: READDI protocol: Crystallisation of CHIKV nsP3 macrodomain v1
READDI protocol: Crystallisation of CHIKV nsP3 macrodomain v1 Open
The crystallization protocol and buffer conditions used to obtain reproducible Chikungunya Virus NS3 macrodomain crystals suitable for XChem fragment screening.
View article: Crystallisation of Enterovirus D68 3C protease v2
Crystallisation of Enterovirus D68 3C protease v2 Open
The development of effective broad-spectrum antivirals forms an important part of preparing for future pandemics. A cause for concern is the currently emerging pathogen Enterovirus D68 (EV-D68) which primarily spreads through respiratory r…
View article: Crystallisation of Zika NS5 RdRp v1
Crystallisation of Zika NS5 RdRp v1 Open
The main aim of this work was to identify small molecules that bind Zika NS5 RdRp (catalytic RNA-dependent RNA polymerase domain) through X-ray fragment-based screening. The Zika NS5 RDRP domain was cloned, expressed, purified, and crystal…
View article: READDI protocol: Crystallisation of CHIKV nsP3 macrodomain v2
READDI protocol: Crystallisation of CHIKV nsP3 macrodomain v2 Open
The crystallization protocol and buffer conditions used to obtain reproducible Chikungunya Virus NS3 macrodomain crystals suitable for XChem fragment screening.
View article: Crystallisation of SARS-CoV-2 N Protein v1
Crystallisation of SARS-CoV-2 N Protein v1 Open
The crystallization protocol and buffer conditions used to obtain reproducible SARS C0V-2 Nucelocapsid crystals suitable for XChem fragment screening.
View article: Crystallisation of Enterovirus D68 3C protease v1
Crystallisation of Enterovirus D68 3C protease v1 Open
The development of effective broad-spectrum antivirals forms an important part of preparing for future pandemics. A cause for concern is the currently emerging pathogen Enterovirus D68 (EV-D68) which primarily spreads through respiratory r…
View article: Identifying novel chemical matter against the Chikungunya virus nsP3 macrodomain through crystallographic fragment screening
Identifying novel chemical matter against the Chikungunya virus nsP3 macrodomain through crystallographic fragment screening Open
Chikungunya virus (CHIKV) causes severe fever, rash and debilitating joint pain that can last for months 1,2 or even years. Millions of people have been infected with CHIKV, mostly in low and middle-income countries, and the virus continue…
View article: Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response
Discovery of potent SARS-CoV-2 nsp3 macrodomain inhibitors uncovers lack of translation to cellular antiviral response Open
A strategy for pandemic preparedness is the development of antivirals against a wide set of viral targets with complementary mechanisms of action. SARS-CoV-2 nsp3-mac1 is a viral macrodomain with ADP-ribosylhydrolase activity, which counte…
View article: Crystallisation protocol for SARS-CoV-2 nsp3 macrodomain in P43 v2
Crystallisation protocol for SARS-CoV-2 nsp3 macrodomain in P43 v2 Open
The COVID-19 pandemic has demonstrated the need for novel therapeutic interventions and improved pandemic preparedness strategies against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). This protocol details an optimized crys…
View article: Crystallisation protocol for SARS-CoV-2 nsp3 macrodomain in P43 v1
Crystallisation protocol for SARS-CoV-2 nsp3 macrodomain in P43 v1 Open
The COVID-19 pandemic has demonstrated the need for novel therapeutic interventions and improved pandemic preparedness strategies against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). This protocol details an optimized crys…
View article: Co-crystallisation protocol for SARS-CoV-2 nsp3 macrodomain in P1 21 1 with ligands v1
Co-crystallisation protocol for SARS-CoV-2 nsp3 macrodomain in P1 21 1 with ligands v1 Open
The COVID-19 pandemic has demonstrated the need for novel therapeutic interventions and improved pandemic preparedness strategies against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). This protocol details an optimized crys…
View article: XChem crystallographic fragment screening v1
XChem crystallographic fragment screening v1 Open
The XChem Facility at Diamond Light Source provides routine, large scale crystal graphic fragment screening, supporting the entire crystal to deposition process. X-ray crystallography is an essential part to the FBDD toolkit. It is sensiti…
View article: Crystallisation of MERS-CoV Mpro in C2221 used for compound soaking v2
Crystallisation of MERS-CoV Mpro in C2221 used for compound soaking v2 Open
The COVID-19 pandemic has highlighted the need to identify novel therapeutic interventions and strategies for pandemic preparedness. Other than Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), there are several human coronavir…
View article: Crystallisation of SARS-CoV-2 Mpro v1
Crystallisation of SARS-CoV-2 Mpro v1 Open
The COVID-19 pandemic has highlighted the need to identify novel therapeutic interventions and strategies for pandemic preparedness against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). This protocol outlines the crystalliz…