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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: Efficient large-scale exploration of fragment hit progression by exploiting binding-site purification of actives (B-SPA) through combining multi-step array synthesis and HT crystallography.
Efficient large-scale exploration of fragment hit progression by exploiting binding-site purification of actives (B-SPA) through combining multi-step array synthesis and HT crystallography. Open
Fragment approaches are long-established in target-based ligand discovery. Nevertheless, their full transformative potential lies dormant, because progressing hits to potency remains difficult and underserved by methodology developments, w…
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
View article: Turning high-throughput structural biology into predictive inhibitor design
Turning high-throughput structural biology into predictive inhibitor design Open
A common challenge in drug design pertains to finding chemical modifications to a ligand that increases its affinity to the target protein. An underutilized advance is the increase in structural biology throughput, which has progressed fro…
View article: High-throughput crystallography for rapid early-stage fragment growth from crude arrays by low-cost robotics
High-throughput crystallography for rapid early-stage fragment growth from crude arrays by low-cost robotics Open
Data to support the paper - High-throughput crystallography for rapid early-stage fragment growth from crude arrays by low-cost robotics. Data includes a summary of X-ray and LCMS results for the reactions executed on the OpenTrons, output…
View article: High-throughput crystallography for rapid early-stage fragment growth from crude arrays by low-cost robotics
High-throughput crystallography for rapid early-stage fragment growth from crude arrays by low-cost robotics Open
Data to support the paper - High-throughput crystallography for rapid early-stage fragment growth from crude arrays by low-cost robotics. Data includes a summary of X-ray and LCMS results for the reactions executed on the OpenTrons, output…
View article: CCDC 2174962: Experimental Crystal Structure Determination
CCDC 2174962: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2174965: Experimental Crystal Structure Determination
CCDC 2174965: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2174963: Experimental Crystal Structure Determination
CCDC 2174963: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2174967: Experimental Crystal Structure Determination
CCDC 2174967: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2175094: Experimental Crystal Structure Determination
CCDC 2175094: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Synthesis of spirocyclic 1,2-diamines by dearomatising intramolecular diamination of phenols
Synthesis of spirocyclic 1,2-diamines by dearomatising intramolecular diamination of phenols Open
Oxidative dearomatisation of phenols bearing pendant ureas gives complex spirotricyclic systems containing an embedded syn -1,2-diaminocyclohexane. The products have rich functionality suitable for the synthesis of potentially bioactive co…
View article: Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking Open
Massive fragment screening effort provides a foundation for the development of macrodomain inhibitors as novel antiviral agents.
View article: Structure, Mechanism and Crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase
Structure, Mechanism and Crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase Open
The global COVID-19 pandemic is caused by the SARS-CoV-2 virus and has infected over 100 million and caused over 2 million fatalities worldwide at the point of writing. There is currently a lack of effective drugs to treat people infected …
View article: Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking
Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking Open
The SARS-CoV-2 macrodomain (Mac1) within the non-structural protein 3 (Nsp3) counteracts host-mediated antiviral ADP-ribosylation signalling. This enzyme is a promising antiviral target because catalytic mutations render viruses non-pathog…
View article: Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease Open
COVID-19, caused by SARS-CoV-2, lacks effective therapeutics. Additionally, no antiviral drugs or vaccines were developed against the closely related coronavirus, SARS-CoV-1 or MERS-CoV, despite previous zoonotic outbreaks. To identify sta…
View article: Robotic Catalysis: A High-Throughput Method for Miniature Screening of Mesoporous Metal Oxides
Robotic Catalysis: A High-Throughput Method for Miniature Screening of Mesoporous Metal Oxides Open
A high-throughput method for the screening of miniature mesoporous metal oxide oxidation catalysts were developed. This was achieved by using multiple robotic techniques including 3D printing. The catalysts (Co3O4, Au/Co3O4, Pd/Co3O4 and C…
View article: Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease Open
Summary COVID-19, caused by SARS-CoV-2, lacks effective therapeutics. Additionally, no antiviral drugs or vaccines were developed against the closely related coronavirus, SARS-CoV-1 or MERS-CoV, despite previous zoonotic outbreaks. To iden…
View article: Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion
Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Open
Fragment-based screening of a shape-diverse collection yielded four hits against three proteins. Up to 14 analogues of each hit were rapidly generated, enabling four fragment growth vectors to be explored using inexpensive materials and re…
View article: CCDC 1920025: Experimental Crystal Structure Determination
CCDC 1920025: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Synthesis of the Core Framework of the Cornexistins by Intramolecular Nozaki-Hiyama-Kishi Coupling
Synthesis of the Core Framework of the Cornexistins by Intramolecular Nozaki-Hiyama-Kishi Coupling Open
A new and direct approach to the construction of the core framework of the herbicidal natural products cornexistin and hydroxycornexistin has been developed. Formation of the nine-membered carbocycle found in the natural products has been …
View article: Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening
Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening Open
Covalent probes can display unmatched potency, selectivity, and duration of action; however, their discovery is challenging. In principle, fragments that can irreversibly bind their target can overcome the low affinity that limits reversib…
View article: CCDC 1577645: Experimental Crystal Structure Determination
CCDC 1577645: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …