Blake Balcomb
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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 Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery
A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery Open
The rapid emergence of viruses with pandemic potential continues to pose a threat to public health worldwide. With the typical drug discovery pipeline taking an average of 5–10 years to reach clinical readiness, there is an urgent need for…
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: Open-science discovery of DNDI-6510, a compound that addresses genotoxic and metabolic liabilities of the COVID Moonshot SARS-CoV-2 Mpro lead inhibitor
Open-science discovery of DNDI-6510, a compound that addresses genotoxic and metabolic liabilities of the COVID Moonshot SARS-CoV-2 Mpro lead inhibitor Open
The 2020 SARS-CoV-2 coronavirus pandemic highlighted the urgent need for novel small molecule antiviral drugs. (S)- x38 DNDI-6510 is a non-covalent SARS-CoV-2 main protease inhibitor developed by the open science collaboration COVID Moonsh…
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: 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: 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: 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 in P212121 for compound soaking v2
Crystallisation of SARS-CoV-2 MPro in P212121 for compound soaking v2 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…
View article: Crystallographic fragment screen of Enterovirus D68 3C protease and iterative design of lead-like compounds using structure-guided expansions
Crystallographic fragment screen of Enterovirus D68 3C protease and iterative design of lead-like compounds using structure-guided expansions Open
The development of effective broad-spectrum antivirals forms an important part of preparing for future pandemics. One cause for concern is the currently emerging pathogen Enterovirus D68 (EV-D68) which primarily spreads through respiratory…
View article: Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals
Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals Open
Enteroviruses are the causative agents of paediatric hand-foot-and-mouth disease, and a target for pandemic preparedness due to the risk of higher order complications in a large-scale outbreak. The 2A protease of these viruses is responsib…
View article: Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors
Crystallographic fragment screening and deep mutational scanning of Zika virus NS2B-NS3 protease enable development of resistance-resilient inhibitors Open
The Zika viral protease NS2B-NS3 is essential for the cleavage of viral polyprotein precursor into individual structural and non-structural (NS) proteins and is therefore an attractive drug target. Generation of a robust crystal system of …
View article: High-throughput crystallographic fragment screening of Zika virus NS3 Helicase
High-throughput crystallographic fragment screening of Zika virus NS3 Helicase Open
The Zika virus (ZIKV), discovered in Africa in 1947, swiftly spread across continents, causing significant concern due to its recent association with microcephaly in newborns and Guillain-Barré syndrome in adults. Despite a decrease in pre…
View article: XChem solvent test v1
XChem solvent test 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: Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors Open
We report the results of the COVID Moonshot, a fully open-science, crowdsourced, and structure-enabled drug discovery campaign targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease. We discovered a noncov…
View article: Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source
Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source Open
Bulk repositiory of structures of SARS-CoV-2 main protease in complex with fragment molecules from inital XChem screen and designed COVID Moonshot inhibtor compounds. Each structure has a PDB ID, coordinate file, structure factor file, lig…
View article: Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source
Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source Open
Bulk repositiory of structures of SARS-CoV-2 main protease in complex with fragment molecules from inital XChem screen and designed COVID Moonshot inhibtor compounds. Each structure has a PDB ID, coordinate file, structure factor file, lig…
View article: Crystal structures of SARS-CoV-2 main protease screened against COVID Moonshot compounds by X-ray Crystallography at the XChem facility of Diamond Light Source
Crystal structures of SARS-CoV-2 main protease screened against COVID Moonshot compounds by X-ray Crystallography at the XChem facility of Diamond Light Source Open
Bulk repositiory of structures of SARS-CoV-2 main protease in complex with COVID Moonshot inhibtor compounds