List of works - Gerald H Lushington

1,3-allylic strain as a strategic diversification element for constructing libraries of substituted 2-arylpiperidines.

scientific article

A filter-based feature selection approach for identifying potential biomarkers for lung cancer ⬇️

scientific article published on March 21, 2011

Activation and inhibition of adenylyl cyclase isoforms by forskolin analogs.

scientific article published on 9 January 2008

An Overview of Computational Life Science Databases & Exchange Formats of Relevance to Chemical Biology Research ⬇️

scientific article published on March 1, 2013

Anti-endotoxin agents. 3. Rapid identification of high-affinity lipopolysaccharide-binding compounds in a substituted polyamine library.

scientific article

Application of 6,7-Indole Aryne Cycloaddition and Pd(0)-Catalyzed Suzuki–Miyaura and Buchwald–Hartwig Cross-Coupling Reactions for the Preparation of Annulated Indole Libraries ⬇️

scientific article published on June 30, 2011

Application of kernel functions for accurate similarity search in large chemical databases.

scientific article

Automated synthesis of a 184-member library of thiadiazepan-1,1-dioxide-4-ones

scientific article

Automated synthesis of a library of triazolated 1,2,5-thiadiazepane 1,1-dioxides via a double aza-Michael strategy.

scientific article

Bioinformatics process management: information flow via a computational journal

scientific article (publication date: 3 December 2007)

Biomedical research: a house of cards?

scientific article published on 21 December 2015

Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set.

scientific article

Chemical informatics and the drug discovery knowledge pyramid.

scientific article published on December 2013

Chemical screening: thinking big with big data.

scientific article published in January 2014

Cloning and characterization of feline islet glucokinase.

scientific article

Comparative modeling of proteins

scientific article published on 01 January 2008

Comparative modeling of proteins.

scientific article

Comparison of thioethers and sulfoxides as axial ligands for N-acetylmicroperoxidase-8: implications for oxidation of methionine-80 in cytochrome c.

scientific article

Comprehensive study of sansalvamide A derivatives and their structure-activity relationships against drug-resistant colon cancer cell lines.

scientific article published on 11 January 2008

Computational toxicology: screening, chemistry, or much more?

scientific article published on 01 January 2014

Crystal Structure of Histamine Dehydrogenase from Nocardioides simplex

scientific article

Deamidation of model beta-turn cyclic peptides in the solid state

scientific article published on 01 December 2005

Deoxycholate interacts with IpaD of Shigella flexneri in inducing the recruitment of IpaB to the type III secretion apparatus needle tip.

scientific article published on May 2008

Design, synthesis and characterization of novel 1,2-benzisothiazol-3(2H)-one and 1,3,4-oxadiazole hybrid derivatives: potent inhibitors of Dengue and West Nile virus NS2B/NS3 proteases

scientific article published on 15 November 2012

Design, synthesis, and antiproliferative and CDK2-cyclin a inhibitory activity of novel flavopiridol analogues.

scientific article

Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.

scientific article

Design, synthesis, and evaluation of inhibitors of Norwalk virus 3C protease.

scientific article

Design, synthesis, and in vitro evaluation of potential West Nile virus protease inhibitors based on the 1-oxo-1,2,3,4-tetrahydroisoquinoline and 1-oxo-1,2-dihydroisoquinoline scaffolds.

scientific article

Differences in paclitaxel and docetaxel interactions with tubulin detected by mutagenesis of yeast tubulin.

scientific article published on December 2008

Differential inhibition of adenylyl cyclase isoforms and soluble guanylyl cyclase by purine and pyrimidine nucleotides.

scientific article published on 23 February 2004

Differential interactions of G-proteins and adenylyl cyclase with nucleoside 5'-triphosphates, nucleoside 5'-[gamma-thio]triphosphates and nucleoside 5'-[beta,gamma-imido]triphosphates.

scientific article published on 4 November 2005

Differentiating between models of epothilone binding to microtubules using tubulin mutagenesis, cytotoxicity, and molecular modeling

scientific article

Discover protein sequence signatures from protein-protein interaction data.

scientific article

Distinct interactions of 2'- and 3'-O-(N-methyl)anthraniloyl-isomers of ATP and GTP with the adenylyl cyclase toxin of Bacillus anthracis, edema factor.

scientific article published on August 2009

Editorial: Beyond Pills and Needles: Delivering on New Promise.

scientific article

Editorial: Breaking the Discovery Impasse (Part 2): Deep Learning New Tricks from Old Data

scientific article published on 01 January 2018

Editorial: Breaking the Discovery Impasse (part 1): A Case for Deep Learning

scientific article published on 01 January 2018

Editorial: Great Science: Literature, Logic and a Bit of Modeling Glue

scientific article published in January 2017

Editorial: Validate and Verify: Keys to Scientific Excellence

scientific article published on 01 January 2016

Editorial: mining for pharmacophores in phenotypic screens

scientific article published on 01 January 2014

Enantiospecific Synthesis and Cytotoxicity Evaluation of Oximidine II Analogues.

scientific article published on 31 May 2016

Encircled proton

scientific article published on 22 June 2007

Exploring chemical diversity via a modular reaction pairing strategy

scientific article

Facile (triazolyl)methylation of MACOS-derived benzofused sultams utilizing ROMP-derived OTP reagents.

scientific article

Feature Selection in the Tensor Product Feature Space.

scientific article

Feature selection in validating mass spectrometry database search results.

scientific article

First homoleptic complexes of isocyanoferrocene.

scientific article published in November 2002

G-Hash: Towards Fast Kernel-based Similarity Search in Large Graph Databases

scientific article published on 01 January 2009

GPM: A Graph Pattern Matching Kernel with Diffusion for Chemical Compound Classification

scientific article published on 01 December 2008

Glycosylation Effects on FSH-FSHR Interaction Dynamics: A Case Study of Different FSH Glycoforms by Molecular Dynamics Simulations

scientific article

Graph wavelet alignment kernels for drug virtual screening.

scientific article published on June 2009

Identification, Ki determination and CoMFA analysis of nuclear receptor ligands as competitive inhibitors of OATP1B1-mediated estradiol-17beta-glucuronide transport

scientific article

In Memorium, Professor Lester Mitscher.

scientific article

Inhibition of Dengue virus and West Nile virus proteases by click chemistry-derived benz[d]isothiazol-3(2H)-one derivatives.

scientific article

Inhibitors of Dengue virus and West Nile virus proteases based on the aminobenzamide scaffold

scientific article published on 10 May 2012

Inhibitors of membranous adenylyl cyclases ⬇️

scientific article published on November 17, 2011

Interactions of organophosphorus and related compounds with cholinesterases, a theoretical study

scientific article published on 09 November 2005

Key residues controlling binding of diverse ligands to human cytochrome P450 2A enzymes.

scientific article published on 27 February 2009

Macrocyclic inhibitors of 3C and 3C-like proteases of picornavirus, norovirus, and coronavirus.

scientific article published on 16 May 2013

Mechanism-based inhibitors of serine proteases with high selectivity through optimization of S' subsite binding.

scientific article

Mechanistic insight into acetylcholinesterase inhibition and acute toxicity of organophosphorus compounds: a molecular modeling study

scientific article published on 01 February 2006

Modular synthesis of cyclic peptidomimetics inspired by gamma-turns

scientific article published on 01 March 2005

Novel Algorithms for the Identification of Biologically Informative Chemical Diversity Metrics.

scientific article

Novel splice isoforms for NLGN3 and NLGN4 with possible implications in autism

scientific article

Novel synthetic inhibitors of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase activity that inhibit tumor cell proliferation and are structurally unrelated to existing statins

scientific article

Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease

scientific article

Parallel synthesis of a multi-substituted benzo[b]furan library.

scientific article

Pits (and Plums?) in the Mire of Medical Talk Shows

scientific article published on 01 January 2015

Potent inhibition of norovirus 3CL protease by peptidyl α-ketoamides and α-ketoheterocycles ⬇️

scientific article published on May 26, 2012

Potent inhibition of norovirus by dipeptidyl α-hydroxyphosphonate transition state mimics.

scientific article published on 22 August 2013

Protein Glycation: An Old Villain is Shedding Secrets

scientific article published on 01 January 2019

Reagent based DOS: a "Click, Click, Cyclize" strategy to probe chemical space

scientific article (publication date: 7 May 2010)

S(N)Ar-based, facile synthesis of a library of benzothiaoxazepine-1,1'-dioxides

scientific article

Solution-phase parallel synthesis of a diverse library of 1,2-dihydroisoquinolines.

scientific article

Solution-phase parallel synthesis of a library of delta(2)-pyrazolines

scientific article

Solution-phase synthesis of a diverse library of benzisoxazoles utilizing the [3 + 2] cycloaddition of in situ-generated nitrile oxides and arynes

scientific article

Solution-phase synthesis of a highly substituted furan library.

scientific article

Stability and electronic properties of nitrogen nanoneedles and nanotubes

scientific article published on 01 September 2006

Structural basis for the high-affinity inhibition of mammalian membranous adenylyl cyclase by 2',3'-o-(N-methylanthraniloyl)-inosine 5'-triphosphate.

scientific article

Structure of the human lung cytochrome P450 2A13

scientific article

Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.

scientific article published on 25 April 2016

Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.

scientific article

Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element

scientific article published on 6 March 2018

Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.

scientific article published on 6 December 2017

Studies towards the synthesis of methionine aminopeptidase inhibitors: diversification utilizing a ROMP-derived coupling reagent.

scientific article

Synthesis of a unique isoindoline/tetrahydroisoquinoline-based tricyclic sultam library utilizing a Heck-aza-Michael strategy

scientific article

Synthesis of amino-benzothiaoxazepine-1,1-dioxides utilizing a microwave-assisted, S(N)Ar protocol

scientific article

Synthesis of an Isoindoline-Annulated, Tricyclic Sultam Library via Microwave-Assisted, Continuous-Flow Organic Synthesis (MACOS).

scientific article published on January 2012

Targeting of Histone Acetyltransferase p300 by Cyclopentenone Prostaglandin Δ12-PGJ2 through Covalent Binding to Cys1438 ⬇️

scientific article published on December 16, 2011

Temperature dependent 2nd derivative absorbance spectroscopy of aromatic amino acids as a probe of protein dynamics.

scientific article published on December 2009

The 3q29 microdeletion syndrome: report of three new unrelated patients and in silico "RNA binding" analysis of the 3q29 region.

scientific article published on 27 May 2011

The BioAssay network and its implications to future therapeutic discovery ⬇️

scientific article published on July 27, 2011

The paclitaxel site in tubulin probed by site-directed mutagenesis of Saccharomyces cerevisiae beta-tubulin

scientific article published on 18 June 2008

The role of computers in pharmaceutical research

scientific article published on 01 January 2006

Theoretically predicted structures of plasma membrane Ca(2+)-ATPase and their susceptibilities to oxidation.

scientific article published on 19 September 2005

To screen or not to screen: an impassioned plea for smarter chemical libraries to improve drug lead finding.

scientific article

Triazole-containing isothiazolidine 1,1-dioxide library synthesis: one-pot, multi-component protocols for small molecular probe discovery.

scientific article

Utilization of the 1,2,3,5-thiatriazolidin-3-one 1,1-dioxide scaffold in the design of potential inhibitors of human neutrophil proteinase 3.

scientific article

List of works by Gerald H Lushington

1,3-allylic strain as a strategic diversification element for constructing libraries of substituted 2-arylpiperidines.

A filter-based feature selection approach for identifying potential biomarkers for lung cancer ⬇️

Activation and inhibition of adenylyl cyclase isoforms by forskolin analogs.

An Overview of Computational Life Science Databases &amp; Exchange Formats of Relevance to Chemical Biology Research ⬇️

Anti-endotoxin agents. 3. Rapid identification of high-affinity lipopolysaccharide-binding compounds in a substituted polyamine library.

Application of 6,7-Indole Aryne Cycloaddition and Pd(0)-Catalyzed Suzuki–Miyaura and Buchwald–Hartwig Cross-Coupling Reactions for the Preparation of Annulated Indole Libraries ⬇️

Application of kernel functions for accurate similarity search in large chemical databases.

Automated synthesis of a 184-member library of thiadiazepan-1,1-dioxide-4-ones

Automated synthesis of a library of triazolated 1,2,5-thiadiazepane 1,1-dioxides via a double aza-Michael strategy.

Bioinformatics process management: information flow via a computational journal

Biomedical research: a house of cards?

Characterizing the diversity and biological relevance of the MLPCN assay manifold and screening set.

Chemical informatics and the drug discovery knowledge pyramid.

Chemical screening: thinking big with big data.

Cloning and characterization of feline islet glucokinase.

Comparative modeling of proteins

Comparative modeling of proteins.

Comparison of thioethers and sulfoxides as axial ligands for N-acetylmicroperoxidase-8: implications for oxidation of methionine-80 in cytochrome c.

Comprehensive study of sansalvamide A derivatives and their structure-activity relationships against drug-resistant colon cancer cell lines.

Computational toxicology: screening, chemistry, or much more?

Crystal Structure of Histamine Dehydrogenase from Nocardioides simplex

Deamidation of model beta-turn cyclic peptides in the solid state

Deoxycholate interacts with IpaD of Shigella flexneri in inducing the recruitment of IpaB to the type III secretion apparatus needle tip.

Design, synthesis and characterization of novel 1,2-benzisothiazol-3(2H)-one and 1,3,4-oxadiazole hybrid derivatives: potent inhibitors of Dengue and West Nile virus NS2B/NS3 proteases

Design, synthesis, and antiproliferative and CDK2-cyclin a inhibitory activity of novel flavopiridol analogues.

Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.

Design, synthesis, and evaluation of inhibitors of Norwalk virus 3C protease.

Design, synthesis, and in vitro evaluation of potential West Nile virus protease inhibitors based on the 1-oxo-1,2,3,4-tetrahydroisoquinoline and 1-oxo-1,2-dihydroisoquinoline scaffolds.

Differences in paclitaxel and docetaxel interactions with tubulin detected by mutagenesis of yeast tubulin.

Differential inhibition of adenylyl cyclase isoforms and soluble guanylyl cyclase by purine and pyrimidine nucleotides.

Differential interactions of G-proteins and adenylyl cyclase with nucleoside 5'-triphosphates, nucleoside 5'-[gamma-thio]triphosphates and nucleoside 5'-[beta,gamma-imido]triphosphates.

Differentiating between models of epothilone binding to microtubules using tubulin mutagenesis, cytotoxicity, and molecular modeling

Discover protein sequence signatures from protein-protein interaction data.

Distinct interactions of 2'- and 3'-O-(N-methyl)anthraniloyl-isomers of ATP and GTP with the adenylyl cyclase toxin of Bacillus anthracis, edema factor.

Editorial: Beyond Pills and Needles: Delivering on New Promise.

Editorial: Breaking the Discovery Impasse (Part 2): Deep Learning New Tricks from Old Data

Editorial: Breaking the Discovery Impasse (part 1): A Case for Deep Learning

Editorial: Great Science: Literature, Logic and a Bit of Modeling Glue

Editorial: Validate and Verify: Keys to Scientific Excellence

Editorial: mining for pharmacophores in phenotypic screens

Enantiospecific Synthesis and Cytotoxicity Evaluation of Oximidine II Analogues.

Encircled proton

Exploring chemical diversity via a modular reaction pairing strategy

Facile (triazolyl)methylation of MACOS-derived benzofused sultams utilizing ROMP-derived OTP reagents.

Feature Selection in the Tensor Product Feature Space.

Feature selection in validating mass spectrometry database search results.

First homoleptic complexes of isocyanoferrocene.

G-Hash: Towards Fast Kernel-based Similarity Search in Large Graph Databases

GPM: A Graph Pattern Matching Kernel with Diffusion for Chemical Compound Classification

Glycosylation Effects on FSH-FSHR Interaction Dynamics: A Case Study of Different FSH Glycoforms by Molecular Dynamics Simulations

Graph wavelet alignment kernels for drug virtual screening.

Identification, Ki determination and CoMFA analysis of nuclear receptor ligands as competitive inhibitors of OATP1B1-mediated estradiol-17beta-glucuronide transport

In Memorium, Professor Lester Mitscher.

Inhibition of Dengue virus and West Nile virus proteases by click chemistry-derived benz[d]isothiazol-3(2H)-one derivatives.

Inhibitors of Dengue virus and West Nile virus proteases based on the aminobenzamide scaffold

Inhibitors of membranous adenylyl cyclases ⬇️

Interactions of organophosphorus and related compounds with cholinesterases, a theoretical study

Key residues controlling binding of diverse ligands to human cytochrome P450 2A enzymes.

Macrocyclic inhibitors of 3C and 3C-like proteases of picornavirus, norovirus, and coronavirus.

Mechanism-based inhibitors of serine proteases with high selectivity through optimization of S' subsite binding.

Mechanistic insight into acetylcholinesterase inhibition and acute toxicity of organophosphorus compounds: a molecular modeling study

Modular synthesis of cyclic peptidomimetics inspired by gamma-turns

Novel Algorithms for the Identification of Biologically Informative Chemical Diversity Metrics.

Novel splice isoforms for NLGN3 and NLGN4 with possible implications in autism

Novel synthetic inhibitors of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase activity that inhibit tumor cell proliferation and are structurally unrelated to existing statins

Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease

Parallel synthesis of a multi-substituted benzo[b]furan library.

Pits (and Plums?) in the Mire of Medical Talk Shows

Potent inhibition of norovirus 3CL protease by peptidyl α-ketoamides and α-ketoheterocycles ⬇️

Potent inhibition of norovirus by dipeptidyl α-hydroxyphosphonate transition state mimics.

Protein Glycation: An Old Villain is Shedding Secrets

Reagent based DOS: a "Click, Click, Cyclize" strategy to probe chemical space

S(N)Ar-based, facile synthesis of a library of benzothiaoxazepine-1,1'-dioxides

Solution-phase parallel synthesis of a diverse library of 1,2-dihydroisoquinolines.

Solution-phase parallel synthesis of a library of delta(2)-pyrazolines

Solution-phase synthesis of a diverse library of benzisoxazoles utilizing the [3 + 2] cycloaddition of in situ-generated nitrile oxides and arynes

Solution-phase synthesis of a highly substituted furan library.

Stability and electronic properties of nitrogen nanoneedles and nanotubes

Structural basis for the high-affinity inhibition of mammalian membranous adenylyl cyclase by 2',3'-o-(N-methylanthraniloyl)-inosine 5'-triphosphate.

An Overview of Computational Life Science Databases & Exchange Formats of Relevance to Chemical Biology Research ⬇️