List of works - Andrew Leach

A mechanistic proposal for the protodeboronation of neat boronic acids: boronic acid mediated reaction in the solid state.

scientific article published in March 2015

A system for encoding and searching Markush structures

scientific article published on 17 July 2012

Anion-Initiated Trifluoromethylation by TMSCF: Deconvolution of the Siliconate-Carbanion Dichotomy by Stopped-Flow NMR/IR

scholarly article by Craig P Johnston et al published 5 September 2018 in Journal of the American Chemical Society

Antibody-catalyzed oxy-cope rearrangement: mechanism and origins of catalysis and stereoselectivity from DFT quantum mechanics and flexible docking.

scientific article

Base-Catalyzed Aryl-B(OH)2 Protodeboronation Revisited: From Concerted Proton Transfer to Liberation of a Transient Aryl Anion.

scientific article published on 21 August 2017

Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition‐State Complexes ⬇️

scientific article published on October 20, 2003

Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?

scientific article published on 22 March 2018

Catalytic Enantioselective Synthesis of α-Chiral Azaheteroaryl Ethylamines by Asymmetric Protonation

scientific article published on 01 August 2018

Circumventing seizure activity in a series of G protein coupled receptor 119 (GPR119) agonists.

scientific article published on 3 November 2014

Combined Application of Analytical Techniques for the Characterization of Polymer Supported Species

article

Comparison of the ATP binding sites of protein kinases using conformationally diverse bisindolylmaleimides

scientific article published in August 2005

Derivatisation of parthenolide to address chemoresistant chronic lymphocytic leukaemia

scientific article published on 01 August 2019

Designing Hydroxamates and Reversed Hydroxamates to Inhibit Zinc-containing Proteases but not Cytochrome P450s: Insights from Quantum Mechanics and Protein-ligand Crystal Structures.

scientific article published on 14 July 2015

Difluorocarbene Generation from TMSCF3: Kinetics and Mechanism of NaI-Mediated, and Si-Induced, Anionic Chain Reactions

scientific article published on 27 July 2020

Discovery, optimisation and in vivo evaluation of novel GPR119 agonists.

scientific article published on 18 October 2011

Do glycosyl sulfonium ions engage in neighbouring-group participation? A study of oxathiane glycosyl donors and the basis for their stereoselectivity

scientific article

Enhancing the kinetics of hydrazone exchange processes: an experimental and computational study

scientific article published on 01 March 2019

Experimental testing of quantum mechanical predictions of mutagenicity: aminopyrazoles

scientific article published on 17 April 2013

Fragment-oriented synthesis: β-elaboration of cyclic amine fragments using enecarbamates as platform intermediates

scientific article published on 06 July 2020

Free-Wilson and structural approaches to co-optimizing human and rodent isoform potency for 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitors

scientific article

Furanyl cyclic amines: a diastereoselective synthesis of 2,6-syn-disubstituted piperidines under thermodynamic control

scientific article published on 20 February 2012

Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes

scientific article published on 2 May 2012

Inhibitors of epidermal growth factor receptor tyrosine kinase: Novel C-5 substituted anilinoquinazolines designed to target the ribose pocket

scientific article published on 27 December 2005

Inhibitors of the tyrosine kinase EphB4. Part 1: Structure-based design and optimization of a series of 2,4-bis-anilinopyrimidines

scientific article

Inhibitors of the tyrosine kinase EphB4. Part 2: structure-based discovery and optimisation of 3,5-bis substituted anilinopyrimidines

scientific article

Kinetics and Mechanism of the Arase-Hoshi R2BH-Catalyzed Alkyne Hydroboration: Alkenylboronate Generation via B-H/C-B Metathesis

scientific article published on 11 November 2019

Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA).

scientific article published on 28 September 2017

MIDA boronates are hydrolysed fast and slow by two different mechanisms.

scientific article published on 25 July 2016

Matched molecular pair analysis in drug discovery.

scientific article

Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure.

scientific article published in November 2006

Mechanistic studies on a sulfoxide transfer reaction mediated by diphenyl sulfoxide/triflic anhydride

scientific article published on 31 January 2012

Palladium and Platinum 2,4-cis-amino Azetidine and Related Complexes.

scientific article

Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

scientific article published on 04 January 2019

Predicting the activity and toxicity of new psychoactive substances: a pharmaceutical industry perspective.

scientific article

Protein-ligand crystal structures can guide the design of selective inhibitors of the FGFR tyrosine kinase

scientific article

Protodeboronation of Heteroaromatic, Vinyl, and Cyclopropyl Boronic Acids: pH-Rate Profiles, Autocatalysis, and Disproportionation.

scientific article published on 29 June 2016

Quantitative Prediction of Rate Constants for Aqueous Racemization To Avoid Pointless Stereoselective Syntheses.

scientific article published on 26 October 2017

Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen ⬇️

scientific article published on May 4, 2011

Racemisation in Chemistry and Biology

scientific article published on 20 January 2020

Rationally designing safer anilines: the challenging case of 4-aminobiphenyls

scientific article published on 04 April 2012

Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity.

scientific article published on 6 January 2009

Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis.

scientific article published on 25 April 2018

Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers.

scientific article

Stereoselective glycosylation using oxathiane glycosyl donors

scientific article published on 7 September 2009

The discovery of benzanilides as c-Met receptor tyrosine kinase inhibitors by a directed screening approach.

scientific article

The problem of racemization in drug discovery and tools to predict it

scientific article published on 18 March 2019

Tuning the Binding Affinity and Selectivity of Perfluoroaryl-Stapled Peptides by Cysteine-Editing

scientific article published on 27 November 2018

Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs

scientific article

Unexpected syn hydride migration in the non-aldol aldol reaction

scientific article published in September 2003

Use of small-molecule crystal structures to address solubility in a novel series of G protein coupled receptor 119 agonists: optimization of a lead and in vivo evaluation.

scientific article

List of works by Andrew Leach

A mechanistic proposal for the protodeboronation of neat boronic acids: boronic acid mediated reaction in the solid state.

A system for encoding and searching Markush structures

Anion-Initiated Trifluoromethylation by TMSCF: Deconvolution of the Siliconate-Carbanion Dichotomy by Stopped-Flow NMR/IR

Antibody-catalyzed oxy-cope rearrangement: mechanism and origins of catalysis and stereoselectivity from DFT quantum mechanics and flexible docking.

Base-Catalyzed Aryl-B(OH)2 Protodeboronation Revisited: From Concerted Proton Transfer to Liberation of a Transient Aryl Anion.

Binding Affinities of Host–Guest, Protein–Ligand, and Protein–Transition‐State Complexes ⬇️

Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?

Catalytic Enantioselective Synthesis of α-Chiral Azaheteroaryl Ethylamines by Asymmetric Protonation

Circumventing seizure activity in a series of G protein coupled receptor 119 (GPR119) agonists.

Combined Application of Analytical Techniques for the Characterization of Polymer Supported Species

Comparison of the ATP binding sites of protein kinases using conformationally diverse bisindolylmaleimides

Derivatisation of parthenolide to address chemoresistant chronic lymphocytic leukaemia

Designing Hydroxamates and Reversed Hydroxamates to Inhibit Zinc-containing Proteases but not Cytochrome P450s: Insights from Quantum Mechanics and Protein-ligand Crystal Structures.

Difluorocarbene Generation from TMSCF3: Kinetics and Mechanism of NaI-Mediated, and Si-Induced, Anionic Chain Reactions

Discovery, optimisation and in vivo evaluation of novel GPR119 agonists.

Do glycosyl sulfonium ions engage in neighbouring-group participation? A study of oxathiane glycosyl donors and the basis for their stereoselectivity

Enhancing the kinetics of hydrazone exchange processes: an experimental and computational study

Experimental testing of quantum mechanical predictions of mutagenicity: aminopyrazoles

Fragment-oriented synthesis: β-elaboration of cyclic amine fragments using enecarbamates as platform intermediates

Free-Wilson and structural approaches to co-optimizing human and rodent isoform potency for 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitors

Furanyl cyclic amines: a diastereoselective synthesis of 2,6-syn-disubstituted piperidines under thermodynamic control

Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes

Inhibitors of epidermal growth factor receptor tyrosine kinase: Novel C-5 substituted anilinoquinazolines designed to target the ribose pocket

Inhibitors of the tyrosine kinase EphB4. Part 1: Structure-based design and optimization of a series of 2,4-bis-anilinopyrimidines

Inhibitors of the tyrosine kinase EphB4. Part 2: structure-based discovery and optimisation of 3,5-bis substituted anilinopyrimidines

Kinetics and Mechanism of the Arase-Hoshi R2BH-Catalyzed Alkyne Hydroboration: Alkenylboronate Generation via B-H/C-B Metathesis

Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA).

MIDA boronates are hydrolysed fast and slow by two different mechanisms.

Matched molecular pair analysis in drug discovery.

Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure.

Mechanistic studies on a sulfoxide transfer reaction mediated by diphenyl sulfoxide/triflic anhydride

Palladium and Platinum 2,4-cis-amino Azetidine and Related Complexes.

Predicting protein-ligand binding affinity and correcting crystal structures with quantum mechanical calculations: lactate dehydrogenase A

Predicting the activity and toxicity of new psychoactive substances: a pharmaceutical industry perspective.

Protein-ligand crystal structures can guide the design of selective inhibitors of the FGFR tyrosine kinase

Protodeboronation of Heteroaromatic, Vinyl, and Cyclopropyl Boronic Acids: pH-Rate Profiles, Autocatalysis, and Disproportionation.

Quantitative Prediction of Rate Constants for Aqueous Racemization To Avoid Pointless Stereoselective Syntheses.

Quantitatively Interpreted Enhanced Inhibition of Cytochrome P450s by Heteroaromatic Rings Containing Nitrogen ⬇️

Racemisation in Chemistry and Biology

Rationally designing safer anilines: the challenging case of 4-aminobiphenyls

Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity.

Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis.

Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers.

Stereoselective glycosylation using oxathiane glycosyl donors

The discovery of benzanilides as c-Met receptor tyrosine kinase inhibitors by a directed screening approach.

The problem of racemization in drug discovery and tools to predict it

Tuning the Binding Affinity and Selectivity of Perfluoroaryl-Stapled Peptides by Cysteine-Editing

Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs

Unexpected syn hydride migration in the non-aldol aldol reaction

Use of small-molecule crystal structures to address solubility in a novel series of G protein coupled receptor 119 agonists: optimization of a lead and in vivo evaluation.