Andrew J. P. White
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View article: Gene-expression signature predicts autoimmune toxicity in metastatic melanoma
Gene-expression signature predicts autoimmune toxicity in metastatic melanoma Open
Objectives To identify predictive gene-expression signatures for immune-related adverse events (irAEs) in patients with melanoma treated with anti-PD-1 inhibitors, in the adjuvant therapy (AT) and first-line therapy (FLT). Methods This ret…
View article: Bromophosphatation as a Mode of Chiral Phosphoric Acid Catalyst Deactivation as Elucidated by Kinetic Profiling
Bromophosphatation as a Mode of Chiral Phosphoric Acid Catalyst Deactivation as Elucidated by Kinetic Profiling Open
A BINOL-derived chiral phosphoric acid (R)-1 was shown by kinetic profiling to be deactivated during the catalytic bromoesterification of cyclohexene. The products of the deactivation were identified as diastereoisomeric phos…
View article: Reactions of a Zn–Zn bond with main group carbene analogues as a prototypical case of reductive addition
Reactions of a Zn–Zn bond with main group carbene analogues as a prototypical case of reductive addition Open
View article: Boron, Aluminum, and Gallium Fluorides as Catalysts for the Defluorofunctionalization of Electron-Deficient Arenes: The Role of NaBAr<sup>F</sup><sub>4</sub> Promoters
Boron, Aluminum, and Gallium Fluorides as Catalysts for the Defluorofunctionalization of Electron-Deficient Arenes: The Role of NaBAr<sup>F</sup><sub>4</sub> Promoters Open
A series of boron, aluminum, and gallium difluoride complexes [{(ArNCMe)2CH}MF2] (M = B, Al, Ga) are reported as catalysts for the defluorofunctionalization of electron-deficient arenes. Thiodefluorination reactions b…
View article: Soluble Conjugated Polymers without Side Chains: Macrocycles as Comonomers
Soluble Conjugated Polymers without Side Chains: Macrocycles as Comonomers Open
Solubility and processability play critical roles in the practical application of conjugated polymers, in addition to their optoelectronic properties. Enhancing these features is normally accomplished by attaching aliphatic side chains to …
View article: Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes
Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes Open
Strained spiro‐heterocycles (SSHs) have gained significant attention within the medicinal chemistry community as promising sp 3 ‐rich bioisosteres for their aromatic and non‐spirocyclic counterparts. We herein report access to an unprecede…
View article: Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes
Shifting Lithium Amide Reactivity to the Radical Domain: Regioselective Radical C−H Functionalization of 3‐Iodooxetane for the Synthesis of 1,5‐Dioxaspiro[2.3]hexanes Open
Strained spiro‐heterocycles (SSHs) have gained significant attention within the medicinal chemistry community as promising sp 3 ‐rich bioisosteres for their aromatic and non‐spirocyclic counterparts. We herein report access to an unprecede…
View article: Significant Efficiency Enhancements in Non‐Y Series Acceptors by the Addition of Outer Side Chains
Significant Efficiency Enhancements in Non‐Y Series Acceptors by the Addition of Outer Side Chains Open
Most current highly efficient organic solar cells utilize small molecules like Y6 and its derivatives as electron acceptors in the photoactive layer. In this work, a small molecule acceptor, SC8‐IT4F, is developed through outer side chain …
View article: Generalizable classification of crystal structure error types using graph attention networks
Generalizable classification of crystal structure error types using graph attention networks Open
Graph neural network models classifying errors ( e.g. , omitted hydrogens, charge imbalance, disorder) in crystal structure databases are developed which attain high accuracy and generalizable performance across various domains of chemistr…
View article: Synthesis, properties, and chemoselective reactions of an AlH–BH functional group
Synthesis, properties, and chemoselective reactions of an AlH–BH functional group Open
A new alumaborane compound containing a {AlH–BH} functional group has been prepared by reaction of the aluminium(I) complex [{(ArCMeN) 2 CH}Al] (Ar = 2,6- i -Pr 2 C 6 H 3 ) with a boron dihydride species supported by an anionic chelating κ…
View article: Organometallic and zeolitic ultralight MOFs from lithium alkynyl building blocks
Organometallic and zeolitic ultralight MOFs from lithium alkynyl building blocks Open
Organometallic lithium-alkynyl compounds are shown to serve as versatile building blocks for the construction of lightweight and structurally diverse lithium-based metal–organic frameworks (MOFs).
View article: Homocoupling of C<sub>1</sub> building blocks by a heterometallic Mg–Al complex
Homocoupling of C<sub>1</sub> building blocks by a heterometallic Mg–Al complex Open
A heterometallic magnesium–aluminium hydride complex is reported for the selective homologation of C 1 building blocks (CO and CNXyl, Xyl = 2,6-Me 2 C 6 H 3 ) to form products containing C 2 and C 3 chains.
View article: MOSAEC-DB: a comprehensive database of experimental metal–organic frameworks with verified chemical accuracy suitable for molecular simulations
MOSAEC-DB: a comprehensive database of experimental metal–organic frameworks with verified chemical accuracy suitable for molecular simulations Open
MOSAEC-DB represents the largest and most diverse dataset of experimental MOFs suitable for simulation and machine learning applications. Novel approaches utilizing metal oxidation states enhance its chemical accuracy relative to past MOF …
View article: Probing the Design Rules for Optimizing Electron Spin Relaxation in Densely Packed Triplet Media for Quantum Applications
Probing the Design Rules for Optimizing Electron Spin Relaxation in Densely Packed Triplet Media for Quantum Applications Open
Quantum technologies using electron spins have the advantage of employing chemical qubit media with tunable properties. The principal objective of material engineers is to enhance photoexcited spin yields and quantum spin relaxation. In th…
View article: Harnessing Oxetane and Azetidine Sulfonyl Fluorides for Opportunities in Drug Discovery
Harnessing Oxetane and Azetidine Sulfonyl Fluorides for Opportunities in Drug Discovery Open
Four-membered heterocycles such as oxetanes and azetidines represent attractive and emergent design options in medicinal chemistry due to their small and polar nature and potential to significantly impact the physiochemical properties of d…
View article: Synthesis and Functionalization of Sulfoximine‐Bicyclo[1.1.0]butanes: Functionalizable, Tuneable and Cysteine‐Selective Chiral Warheads
Synthesis and Functionalization of Sulfoximine‐Bicyclo[1.1.0]butanes: Functionalizable, Tuneable and Cysteine‐Selective Chiral Warheads Open
Electrophilic covalent warheads with appropriate reactivity and selectivity are crucial to the investigation of protein function and the discovery of therapeutics. Here we report the synthesis of sulfoximine bicyclo[1.1.0] butanes (BCBs) a…
View article: Synthesis and Functionalization of Sulfoximine‐Bicyclo[1.1.0]butanes: Functionalizable, Tuneable and Cysteine‐Selective Chiral Warheads
Synthesis and Functionalization of Sulfoximine‐Bicyclo[1.1.0]butanes: Functionalizable, Tuneable and Cysteine‐Selective Chiral Warheads Open
Electrophilic covalent warheads with appropriate reactivity and selectivity are crucial to the investigation of protein function and the discovery of therapeutics. Here we report the synthesis of sulfoximine bicyclo[1.1.0] butanes (BCBs) a…
View article: Structure confirmation, reactivity, bacterial mutagenicity and quantification of 2,2,4-tribromo-5-hydroxycyclopent-4-ene-1,3-dione in drinking water
Structure confirmation, reactivity, bacterial mutagenicity and quantification of 2,2,4-tribromo-5-hydroxycyclopent-4-ene-1,3-dione in drinking water Open
The presence of two new disinfectant by-product (DBP) groups in the UK was recently shown using non-target analysis, halogenated-hydroxycyclopentenediones and halogenated-methanesulfonic acids. In this work, we confirmed the structure of 2…
View article: Bidentate NHC‐Containing Ligands for Copper Catalysed Synthesis of Functionalised Diaryl Ethers
Bidentate NHC‐Containing Ligands for Copper Catalysed Synthesis of Functionalised Diaryl Ethers Open
Diaryl and heteroaryl ethers are important and common motifs in drug discovery and agrochemicals. Here we present a catalytic system for the copper catalysed arylation of phenols with aryl halides. Bidentate N‐heterocyclic carbene ligands …
View article: MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations
MOSAEC-DB: A comprehensive database of experimental metal-organic frameworks with verified chemical accuracy suitable for molecular simulations Open
Ongoing developments in computational databases seek to improve the accessibility and breadth of high-throughput screening and materials discovery efforts. Their reliance on experimental crystal structures necessitates significant processi…
View article: 1172 Gene signatures predict immune-related skin adverse events in melanoma patients
1172 Gene signatures predict immune-related skin adverse events in melanoma patients Open
View article: Incorporation of ligand charge and metal oxidation state considerations into the computational solvent removal and activation of experimental crystal structures preceding molecular simulation
Incorporation of ligand charge and metal oxidation state considerations into the computational solvent removal and activation of experimental crystal structures preceding molecular simulation Open
Efficient computational screenings are integral to materials discovery in highly sought-after gas adsorption and storage applications, such as CO2 capture. Preprocessing techniques have been developed to render experimental crystal structu…
View article: Synthesis and Functionalization of Sulfoximine-Bicyclo[1.1.0]butanes: Functionalizable, Tuneable and Cysteine-Selective Chiral Warheads
Synthesis and Functionalization of Sulfoximine-Bicyclo[1.1.0]butanes: Functionalizable, Tuneable and Cysteine-Selective Chiral Warheads Open
Electrophilic covalent warheads with appropriate reactivity and selectivity are crucial to the investigation of protein function and the discovery of therapeutics. Here we report the synthesis of sulfoximine bicyclo[1.1.0]butanes (BCBs) as…
View article: Synthesis of 3,3-Disubstituted Thietane Dioxides
Synthesis of 3,3-Disubstituted Thietane Dioxides Open
4-Membered heterocycles have been increasingly exploited in medicinal chemistry and, as small polar motifs, often show important influence on activity and physicochemical properties. Thietane dioxides similarly offer potential in both agri…
View article: Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method
Alarming structural error rates in MOF databases used in data driven workflows identified via a novel metal oxidation state-based method Open
Metal-organic frameworks (MOFs) are a diverse class of porous materials composed of inorganic nodes joined by organic linkers, currently under investigation for a wide range of applications including gas storage and separation where they h…
View article: Fortuitous Enantiomeric Self‐Rectification of an Unreported Partial Racemisation in the Synthesis of a Chiral Phosphoric Acid: A Warning to Practitioners
Fortuitous Enantiomeric Self‐Rectification of an Unreported Partial Racemisation in the Synthesis of a Chiral Phosphoric Acid: A Warning to Practitioners Open
Racemisation without Consequence : MOM deprotection during a routine synthesis of phosphoric acid 1 promoted partial racemisation of the product BINOL 5 . Surprisingly, however, after phosphorylation of the partially racemised BINOL, enant…
View article: Harnessing Oxetane and Azetidine Sulfonyl Fluorides for Opportunities in Drug Discovery
Harnessing Oxetane and Azetidine Sulfonyl Fluorides for Opportunities in Drug Discovery Open
Four-membered heterocycles such as oxetanes and azetidines represent attractive and emergent design options in medicinal chemistry due to their small and polar nature, and potential to significantly impact physiochemical properties of drug…
View article: ab initio REPEAT Charge MOF Database (ARC-MOF)
ab initio REPEAT Charge MOF Database (ARC-MOF) Open
This is a database of ~280,000 MOFs which have been either experimentally characterized or computationally generated, spanning all publicly available MOF databases. DFT-derived REPEAT charges, adsorption data, and various descriptors are a…
View article: Controlling quantum interference patterns in redox-active rings
Controlling quantum interference patterns in redox-active rings Open
View article: A Novel, Low-Cost Alternative to Traditional Glaucoma Surgeries
A Novel, Low-Cost Alternative to Traditional Glaucoma Surgeries Open
This device has great potential for use in regions where the needs for glaucoma drainage devices and surgical alternatives to trabeculectomy have not been met. Further development may include tube crimping or fenestration and preoperative …