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  1. Criteria and Protocol: Assessing Generative AI Efficacy in Perceiving EULAR 2019 Lupus Classification

    Article • Diagnostics, September 2025, MDPI AG

    Dr Gerald H Lushington

  2. Impact of a digital platform and flare risk blood biomarker index on lupus: A study protocol design for evaluating self efficacy and disease management

    Article • Contemporary Clinical Trials Communications, June 2025, Elsevier

    Dr Gerald H Lushington

  3. Prediction of Lupus Classification Criteria via Generative AI Medical Record Profiling

    Article • BioTech, March 2025, MDPI AG

    Dr Gerald H Lushington

  4. In Vitro, In Vivo and In Silico Assessment of the Antimicrobial and Immunomodulatory Effects of a Water Buffalo Cathelicidin (WBCATH) in Experimental Pulmonary Tuberculosis

    Article • Antibiotics, December 2022, MDPI AG

    Dr Gerald H Lushington

  5. In biomedicine, written words and phrases are a great untapped source of mineable data.

    Article • Combinatorial Chemistry & High Throughput Screening, July 2022, Bentham Science Publishers

    Dr Gerald H Lushington

  6. Occurrence of Antimicrobial Resistance Genes in the Oral Cavity of Cats with Chronic Gingivostomatitis

    Article • Animals, December 2021, MDPI AG

    Dr Gerald H Lushington

  7. New insight into how covalent carbohydrate adducts cause disease by disrupting protein function.

    Article • Combinatorial Chemistry & High Throughput Screening, July 2019, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • Combinatorial Chemistry & High Throughput Screening, May 2018, Bentham Science Publishers

    Dr Gerald H Lushington

  9. Development of novel inhibitors for 3C proteases of coronaviruses and related targets.

    Article • European Journal of Medicinal Chemistry, April 2018, Elsevier

    Dr Gerald H Lushington

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

    Article • Combinatorial Chemistry & High Throughput Screening, March 2018, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • European Journal of Medicinal Chemistry, January 2018, Elsevier

    Dr Gerald H Lushington

  12. Understanding the prion-like conformational shifts underlying many neurological disorders

    Article • September 2017, Springer Science + Business Media

    Dr Gerald H Lushington

  13. Gerald Lushington: a brief statement of research interests

    Article • Combinatorial Chemistry & High Throughput Screening, March 2017, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • Combinatorial Chemistry & High Throughput Screening, March 2017, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • European Journal of Medicinal Chemistry, February 2017, Elsevier

    Dr Gerald H Lushington

  16. Chemical Informatics

    Article • January 2017, Elsevier

    Dr Gerald H Lushington

  17. Righting the Ship

    Article • January 2017, Elsevier

    Dr Gerald H Lushington

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

    Article • European Journal of Medicinal Chemistry, January 2017, Elsevier

    Dr Gerald H Lushington

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

    Article • Combinatorial Chemistry & High Throughput Screening, November 2016, Bentham Science Publishers

    Dr Gerald H Lushington

  20. Cover Picture: Enantiospecific Synthesis and Cytotoxicity Evaluation of Oximidine II Analogues (ChemMedChem 15/2016)

    Article • ChemMedChem, August 2016, Wiley

    Dr Gerald H Lushington

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

    Article • European Journal of Medicinal Chemistry, August 2016, Elsevier

    Dr Gerald H Lushington

  22. Enantiospecific Synthesis and Cytotoxicity Evaluation of Oximidine II Analogues

    Article • ChemMedChem, May 2016, Wiley

    Dr Gerald H Lushington

  23. Editorial: Validate and Verify: Keys to Scientific Excellence

    Article • Combinatorial Chemistry & High Throughput Screening, March 2016, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • Journal of Medicinal Chemistry, March 2016, American Chemical Society (ACS)

    Dr Gerald H Lushington

  25. Biomedical research: a house of cards?

    Article • Future Medicinal Chemistry, January 2016, Future Science

    Dr Gerald H Lushington

  26. In Memoriam Lester Mitscher

    Article • Combinatorial Chemistry & High Throughput Screening, October 2015, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • PLOS One, September 2015, PLOS

    Dr Gerald H Lushington

  28. The Mire of Medical Talk Shows

    Article • Combinatorial Chemistry & High Throughput Screening, July 2015, Bentham Science Publishers

    Dr Gerald H Lushington

  29. Editorial Board Member Gerald Lushington

    Article • Combinatorial Chemistry & High Throughput Screening, April 2015, Bentham Science Publishers

    Dr Gerald H Lushington, Professor karel allegaert

  30. Editorial: Computational Toxicology: Screening, Chemistry, or Much More?

    Article • Combinatorial Chemistry & High Throughput Screening, November 2014, Bentham Science Publishers

    Dr Gerald H Lushington

  31. Editorial: Mining for Pharmacophores in Phenotypic Screens

    Article • Combinatorial Chemistry & High Throughput Screening, September 2014, Bentham Science Publishers

    Dr Gerald H Lushington

  32. Comparative Modeling of Proteins

    Article • September 2014, Springer Science + Business Media

    Dr Gerald H Lushington

  33. Editorial: Chemical Screening: Thinking Big with Big Data

    Article • Combinatorial Chemistry & High Throughput Screening, June 2014, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • Future Medicinal Chemistry, April 2014, Future Science

    Dr Gerald H Lushington

  35. Cloning and characterization of feline islet glucokinase

    Article • BMC Veterinary Research, January 2014, Springer Science + Business Media

    Dr Gerald H Lushington

  36. ASSAY TECHNOLOGIES FOR PROTEASES

    Article • December 2013, Wiley

    Dr Gerald H Lushington

  37. Chemical Informatics and the Drug Discovery Knowledge Pyramid

    Article • Combinatorial Chemistry & High Throughput Screening, November 2013, Bentham Science Publishers

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry Letters, November 2013, Elsevier

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry Letters, July 2013, Elsevier

    Dr Gerald H Lushington

  40. Solution-Phase Parallel Synthesis of a Multisubstituted Cyclic Imidate Library

    Article • ACS Combinatorial Science, May 2013, American Chemical Society (ACS)

    Dr Gerald H Lushington

  41. Solution-Phase Synthesis of a Diverse Library of Benzisoxazoles Utilizing the [3 + 2] Cycloaddition of in Situ-Generated Nitrile Oxides and Arynes

    Article • ACS Combinatorial Science, April 2013, American Chemical Society (ACS)

    Dr Gerald H Lushington

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

    Article • Combinatorial Chemistry & High Throughput Screening, February 2013, Bentham Science Publishers

    Dr Gerald H Lushington

  43. Clinical Relevance of Cathelicidin in Infectious Disease

    Article • Journal of Clinical & Cellular Immunology, January 2013, OMICS Publishing Group

    Dr Gerald H Lushington

  44. Cardiac beta-defensins upregulate with a high fat diet and influence monocyte migration

    Article • Open Journal of Internal Medicine, January 2013, Scientific Research Publishing, Inc,

    Dr Gerald H Lushington

  45. 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

    Article • Bioorganic & Medicinal Chemistry, January 2013, Elsevier

    Dr Gerald H Lushington

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

    Article • ChemInform, October 2012, Wiley

    Dr Gerald H Lushington

  47. Exploring chemical diversity via a modular reaction pairing strategy

    Article • Beilstein Journal of Organic Chemistry, August 2012, Beilstein Institut

    Dr Gerald H Lushington

  48. Automated Synthesis of a Library of Triazolated 1,2,5-Thiadiazepane 1,1-Dioxides via a Double Aza-Michael Strategy

    Article • ACS Combinatorial Science, August 2012, American Chemical Society (ACS)

    Dr Gerald H Lushington

  49. Differentiating between Models of Epothilone Binding to Microtubules Using Tubulin Mutagenesis, Cytotoxicity, and Molecular Modeling

    Article • ChemMedChem, July 2012, Wiley

    Dr Gerald H Lushington

  50. Solution-Phase Synthesis of a Highly Substituted Furan Library

    Article • ACS Combinatorial Science, July 2012, American Chemical Society (ACS)

    Dr Gerald H Lushington

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

    Article • Synthesis, July 2012, Thieme Publishing Group

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry, July 2012, Elsevier

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry Letters, July 2012, Elsevier

    Dr Gerald H Lushington

  54. Facile (Triazolyl)methylation of MACOS-derived Benzofused Sultams Utilizing ROMP-derived OTP Reagents

    Article • ACS Combinatorial Science, April 2012, American Chemical Society (ACS)

    Dr Gerald H Lushington

  55. Interactions of Bordetella pertussis adenylyl cyclase toxin CyaA with calmodulin mutants and calmodulin antagonists: Comparison with membranous adenylyl cyclase I

    Article • Biochemical Pharmacology, April 2012, Elsevier

    Dr Gerald H Lushington

  56. Acetylcholinesterase Reprised: Molecular Modeling with the Whole Toolkit

    Article • March 2012, Bentham Science Publishers

    Dr Gerald H Lushington

  57. Synthesis of a Unique Isoindoline/Tetrahydroisoquinoline-based Tricyclic Sultam Library Utilizing a Heck-aza-Michael Strategy

    Article • ACS Combinatorial Science, March 2012, American Chemical Society (ACS)

    Dr Gerald H Lushington

  58. Targeting of Histone Acetyltransferase p300 by Cyclopentenone Prostaglandin Δ 12 -PGJ 2 through Covalent Binding to Cys 1438

    Article • Chemical Research in Toxicology, February 2012, American Chemical Society (ACS)

    Dr Gerald H Lushington

  59. Inhibitors of membranous adenylyl cyclases

    Article • Trends in Pharmacological Sciences, February 2012, Elsevier

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry, February 2012, Elsevier

    Dr Gerald H Lushington

  61. Multi-target protein-chemical interaction prediction using task-regularized and boosted multi-task learning

    Article • January 2012, ACM (Association for Computing Machinery)

    Dr Gerald H Lushington

  62. Synthesis of Amino-Benzothiaoxazepine-1,1-dioxides Utilizing a Microwave-Assisted, S N Ar Protocol

    Article • ACS Combinatorial Science, November 2011, American Chemical Society (ACS)

    Dr Gerald H Lushington

  63. A Modular Reaction Pairing Approach to the Diversity-Oriented Synthesis of Fused- and Bridged-Polycyclic Sultams

    Article • Organic Letters, October 2011, American Chemical Society (ACS)

    Dr Gerald H Lushington

  64. 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

    Article • ACS Combinatorial Science, September 2011, American Chemical Society (ACS)

    Dr Gerald H Lushington

  65. Triazole-Containing Isothiazolidine 1,1-Dioxide Library Synthesis: One-Pot, Multi-Component Protocols for Small Molecular Probe Discovery

    Article • ACS Combinatorial Science, September 2011, American Chemical Society (ACS)

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry Letters, September 2011, Elsevier

    Dr Gerald H Lushington

  67. Structure–activity relationships for the interactions of 2′- and 3′-(O)-(N-methyl)anthraniloyl-substituted purine and pyrimidine nucleotides with mammalian adenylyl cyclases

    Article • Biochemical Pharmacology, August 2011, Elsevier

    Professor Burkhard Koenig, Dr Gerald H Lushington

  68. Characterizing the Diversity and Biological Relevance of the MLPCN Assay Manifold and Screening Set

    Article • Journal of Chemical Information and Modeling, June 2011, American Chemical Society (ACS)

    Dr Gerald H Lushington

  69. LipidomeDB Data Calculation Environment: Online Processing of Direct-Infusion Mass Spectral Data for Lipid Profiles

    Article • Lipids, June 2011, Wiley

    Dr Gerald H Lushington

  70. The 3q29 microdeletion syndrome: Report of three new unrelated patients and in silico “RNA binding” analysis of the 3q29 region

    Article • American Journal of Medical Genetics Part A, May 2011, Wiley

    Dr Gerald H Lushington

  71. Solution-Phase Parallel Synthesis of a Diverse Library of 1,2-Dihydroisoquinolines

    Article • ACS Combinatorial Science, May 2011, American Chemical Society (ACS)

    Dr Gerald H Lushington

  72. Automated Synthesis of a 184-Member Library of Thiadiazepan-1,1-dioxide-4-ones

    Article • ACS Combinatorial Science, May 2011, American Chemical Society (ACS)

    Dr Gerald H Lushington

  73. Structural Basis for the High-Affinity Inhibition of Mammalian Membranous Adenylyl Cyclase by 2′,3′-O-(N-Methylanthraniloyl)-Inosine 5′-Triphosphate

    Article • Molecular Pharmacology, April 2011, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Professor Burkhard Koenig, Dr Gerald H Lushington

  74. 1,3‐Allylic Strain as a Strategic Diversification Element for Constructing Libraries of Substituted 2‐Arylpiperidines

    Article • Angewandte Chemie, March 2011, Wiley

    Dr Gerald H Lushington

  75. 1,3‐Allylic Strain as a Strategic Diversification Element for Constructing Libraries of Substituted 2‐Arylpiperidines

    Article • Angewandte Chemie, February 2011, Wiley

    Dr Gerald H Lushington

  76. Similarity boosting for label noise tolerance in protein-chemical interaction prediction

    Article • January 2011, ACM (Association for Computing Machinery)

    Dr Gerald H Lushington

  77. The BioAssay network and its implications to future therapeutic discovery

    Article • BMC Bioinformatics, January 2011, Springer Science + Business Media

    Dr Gerald H Lushington

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

    Article • Journal of Clinical Bioinformatics, January 2011, ClinTransMed, AB

    Dr Gerald H Lushington

  79. Exploratory analysis of the BioAssay Network with implications to therapeutic discovery

    Article • December 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Gerald H Lushington

  80. 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

    Article • Journal of Combinatorial Chemistry, November 2010, American Chemical Society (ACS)

    Dr Gerald H Lushington

  81. S N Ar-Based, Facile Synthesis of a Library of Benzothiaoxazepine-1,1′-dioxides

    Article • Journal of Combinatorial Chemistry, November 2010, American Chemical Society (ACS)

    Dr Gerald H Lushington

  82. Uptake, Distribution and Diffusivity of Reactive Fluorophores in Cells: Implications toward Target Identification

    Article • Molecular Pharmaceutics, August 2010, American Chemical Society (ACS)

    Dr Gerald H Lushington

  83. Crystal Structure of Histamine Dehydrogenase from Nocardioides simplex

    Article • Journal of Biological Chemistry, June 2010, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Hidehiko Hirakawa, Dr Gerald H Lushington

  84. GPD: A Graph Pattern Diffusion Kernel for Accurate Graph Classification with Applications in Cheminformatics

    Article • IEEE/ACM Transactions on Computational Biology and Bioinformatics, April 2010, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Gerald H Lushington

  85. 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

    Article • Bioorganic & Medicinal Chemistry, February 2010, Elsevier

    Dr Gerald H Lushington

  86. ChemInform Abstract: Solution-Phase Parallel Synthesis of a Multisubstituted Benzo[b]thiophene Library.

    Article • ChemInform, January 2010, Wiley

    Dr Gerald H Lushington

  87. Reagent based DOS: A “Click, Click, Cyclize” strategy to probe chemical space

    Article • Organic & Biomolecular Chemistry, January 2010, Royal Society of Chemistry

    Dr Gerald H Lushington

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

    Article • BMC Bioinformatics, January 2010, Springer Science + Business Media

    Dr Gerald H Lushington

  89. A multi-tier data mining workflow to analyze the age related shift from diglycosylated- to tetra-glycosylated-FSH secretion by the anterior pituitary

    Article • January 2010, ACM (Association for Computing Machinery)

    Dr Gerald H Lushington

  90. Systematic data integration platform for functional glycomics

    Article • January 2010, ACM (Association for Computing Machinery)

    Dr Gerald H Lushington

  91. ChemInform Abstract: One-Pot, Three-Component, Domino Heck-aza-Michael Approach to Libraries of Functionalized 1,1-Dioxido-1,2-benzisothiazoline-3-acetic Acids.

    Article • ChemInform, December 2009, Wiley

    Dr Gerald H Lushington

  92. Feature Selection in the Tensor Product Feature Space

    Article • December 2009, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Gerald H Lushington

  93. The C1 homodimer of adenylyl cyclase binds nucleotides with high affinity but possesses exceedingly low catalytic activity

    Article • Neuroscience Letters, December 2009, Elsevier

    Dr Gerald H Lushington

  94. Application of Kernel Functions for Accurate Similarity Search in Large Chemical Databases

    Article • November 2009, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Gerald H Lushington

  95. CGM: A biomedical text categorization approach using concept graph mining

    Article • November 2009, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Gerald H Lushington

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

    Article • Protein Science, October 2009, Wiley

    Dr Gerald H Lushington

  97. 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

    Article • International Journal of Molecular Medicine, September 2009, Spandidos Publications

    Dr Gerald H Lushington

  98. Solution-Phase Parallel Synthesis of a Multi-substituted Benzo[ b ]thiophene Library

    Article • Journal of Combinatorial Chemistry, September 2009, American Chemical Society (ACS)

    Dr Gerald H Lushington

  99. Highly Substituted Indole Library Synthesis by Palladium-Catalyzed Coupling Reactions in Solution and on a Solid Support

    Article • Journal of Combinatorial Chemistry, September 2009, American Chemical Society (ACS)

    Dr Gerald H Lushington

  100. 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

    Article • Biochemical Pharmacology, August 2009, Elsevier

    Dr Gerald H Lushington

  101. One-Pot, Three-Component, Domino Heck-aza-Michael Approach to Libraries of Functionalized 1,1-Dioxido-1,2-benzisothiazoline-3-acetic Acids

    Article • Journal of Combinatorial Chemistry, July 2009, American Chemical Society (ACS)

    Dr Gerald H Lushington

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

    Article • Pharmacological Research, July 2009, Elsevier

    Dr Gerald H Lushington

  103. GRAPH WAVELET ALIGNMENT KERNELS FOR DRUG VIRTUAL SCREENING

    Article • Journal of Bioinformatics and Computational Biology, June 2009, World Scientific Pub Co Pte Lt

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry, May 2009, Elsevier

    Dr Gerald H Lushington

  105. ChemInform Abstract: Parallel Synthesis of a Multi-Substituted Benzo[c]furan Library.

    Article • ChemInform, April 2009, Wiley

    Dr Gerald H Lushington

  106. Key Residues Controlling Binding of Diverse Ligands to Human Cytochrome P450 2A Enzymes

    Article • Drug Metabolism and Disposition, February 2009, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Gerald H Lushington

  107. ChemInform Abstract: Solution Phase Synthesis of a Diverse Library of Highly Substituted Isoxazoles.

    Article • ChemInform, January 2009, Wiley

    Dr Gerald H Lushington

  108. GOAPhAR: An Integrative Discovery Tool for Annotation, Pathway Analysis

    Article • The Open Bioinformatics Journal, January 2009, Bentham Science Publishers

    Dr Gerald H Lushington

  109. G-hash

    Article • January 2009, ACM (Association for Computing Machinery)

    Dr Gerald H Lushington

  110. Differences in Paclitaxel and Docetaxel Interactions with Tubulin Detected by Mutagenesis of Yeast Tubulin

    Article • ChemMedChem, December 2008, Wiley

    Dr Gerald H Lushington

  111. Parallel Synthesis of a Multi-Substituted Benzo[b]furan Library

    Article • Journal of Combinatorial Chemistry, November 2008, American Chemical Society (ACS)

    Dr Gerald H Lushington

  112. GPM: A graph pattern matching kernel with diffusion for chemical compound classification

    Article • October 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Dr Gerald H Lushington

  113. Solution Phase Synthesis of a Diverse Library of Highly Substituted Isoxazoles

    Article • Journal of Combinatorial Chemistry, September 2008, American Chemical Society (ACS)

    Dr Gerald H Lushington

  114. Design and Synthesis of Medium-Ring Lactam Libraries Inspired by Octalactin A. A Convergent−Divergent Approach

    Article • Journal of Combinatorial Chemistry, September 2008, American Chemical Society (ACS)

    Dr Gerald H Lushington

  115. GRAPH WAVELET ALIGNMENT KERNELS FOR DRUG VIRTUAL SCREENING

    Article • August 2008, World Scientific Pub Co Pte Lt

    Dr Gerald H Lushington

  116. The paclitaxel site in tubulin probed by site-directed mutagenesis ofSaccharomyces cerevisiaeβ-tubulin

    Article • FEBS Letters, June 2008, Wiley

    Dr Gerald H Lushington

  117. Deoxycholate Interacts with IpaD of Shigella flexneri in Inducing the Recruitment of IpaB to the Type III Secretion Apparatus Needle Tip

    Article • Journal of Biological Chemistry, May 2008, American Society for Biochemistry & Molecular Biology (ASBMB)

    Professor William D Picking, Dr Gerald H Lushington

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

    Article • Current Computer - Aided Drug Design, March 2008, Bentham Science Publishers

    Dr Gerald H Lushington

  119. Ionic Immobilization, Diversification, and Release: Application to the Generation of a Library of Methionine Aminopeptidase Inhibitors

    Article • Journal of Combinatorial Chemistry, March 2008, American Chemical Society (ACS)

    Dr Gerald H Lushington

  120. Studies Towards the Synthesis of Methionine Aminopeptidase Inhibitors: Diversification Utilizing a ROMP-Derived Coupling Reagent

    Article • Journal of Combinatorial Chemistry, March 2008, American Chemical Society (ACS)

    Dr Gerald H Lushington

  121. Solution-Phase Parallel Synthesis of Hexahydro-1 H -isoindolone Libraries via Tactical Combination of Cu-Catalyzed Three-Component Coupling and Diels–Alder Reactions

    Article • Journal of Combinatorial Chemistry, March 2008, American Chemical Society (ACS)

    Dr Gerald H Lushington

  122. FEATURE SELECTION IN VALIDATING MASS SPECTROMETRY DATABASE SEARCH RESULTS

    Article • Journal of Bioinformatics and Computational Biology, February 2008, World Scientific Pub Co Pte Lt

    Dr Gerald H Lushington

  123. Comprehensive Study of Sansalvamide A Derivatives and their Structure–Activity Relationships against Drug-Resistant Colon Cancer Cell Lines

    Article • Journal of Medicinal Chemistry, February 2008, American Chemical Society (ACS)

    Dr Gerald H Lushington

  124. Activation and Inhibition of Adenylyl Cyclase Isoforms by Forskolin Analogs

    Article • Journal of Pharmacology and Experimental Therapeutics, January 2008, American Society for Pharmacology & Experimental Therapeutics (ASPET)

    Dr Gerald H Lushington

  125. Comparative Modeling of Proteins

    Article • January 2008, Springer Science + Business Media

    Dr Gerald H Lushington

  126. Rat Cardiomyocytes Express a Classical Epithelial Beta-Defensin

    Article • American Journal of Animal and Veterinary Sciences, January 2008, Science Publications

    Dr Gerald H Lushington

  127. CHEMICAL COMPOUND CLASSIFICATION WITH AUTOMATICALLY MINED STRUCTURE PATTERNS

    Article • December 2007, World Scientific Pub Co Pte Lt

    Dr Gerald H Lushington

  128. One-Step Synthesis of Oxazoline and Dihydrooxazine Libraries.

    Article • ChemInform, October 2007, Wiley

    Dr Gerald H Lushington

  129. Structure-Based Quantitative Structure Activity Relationship Analysis of Omuralide Analogs in the 20S Proteasome: A Covalent Inhibitor COMBINE Study

    Article • Letters in Drug Design & Discovery, September 2007, Bentham Science Publishers

    Dr Gerald H Lushington

  130. Whither Combine? New Opportunities for Receptor-Based QSAR

    Article • Current Medicinal Chemistry, July 2007, Bentham Science Publishers

    Dr Gerald H Lushington

  131. Encircled Proton

    Article • Journal of the American Chemical Society, July 2007, American Chemical Society (ACS)

    Dr Gerald H Lushington

  132. Solution-Phase Parallel Synthesis of a Library of Δ2-Pyrazolines.

    Article • ChemInform, June 2007, Wiley

    Dr Gerald H Lushington

  133. One-Step Synthesis of Oxazoline and Dihydrooxazine Libraries

    Article • Journal of Combinatorial Chemistry, May 2007, American Chemical Society (ACS)

    Dr Gerald H Lushington

  134. Structure of the Human Lung Cytochrome P450 2A13

    Article • Journal of Biological Chemistry, April 2007, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Gerald H Lushington

  135. A conformational transition in the adenylyl cyclase catalytic site yields different binding modes for ribosyl-modified and unmodified nucleotide inhibitors

    Article • Bioorganic & Medicinal Chemistry, April 2007, Elsevier

    Dr Gerald H Lushington

  136. The major vault protein is related to the toxic anion resistance protein (TelA) family

    Article • Journal of Experimental Biology, March 2007, The Company of Biologists

    Dr Gerald H Lushington

  137. Solution-Phase Parallel Synthesis of a Library of Δ 2 -Pyrazolines

    Article • Journal of Combinatorial Chemistry, January 2007, American Chemical Society (ACS)

    Dr Gerald H Lushington

  138. Bioinformatics process management: information flow via a computational journal

    Article • Source Code for Biology and Medicine, January 2007, Springer Science + Business Media

    Dr Gerald H Lushington

  139. Canine cathelicidin (K9CATH): Gene cloning, expression, and biochemical activity of a novel pro-myeloid antimicrobial peptide

    Article • Developmental & Comparative Immunology, January 2007, Elsevier

    Dr Gerald H Lushington

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

    Article • Bioorganic & Medicinal Chemistry, January 2007, Elsevier

    Dr Gerald H Lushington

  141. Monte Carlo simulations of CO2-expanded acetonitrile

    Article • Molecular Physics, September 2006, Taylor & Francis

    Dr Gerald H Lushington

  142. Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes

    Article • Journal of Chemical Information and Modeling, September 2006, American Chemical Society (ACS)

    Dr Gerald H Lushington

  143. CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species

    Article • Letters in Drug Design & Discovery, March 2006, Bentham Science Publishers

    Dr Gerald H Lushington

  144. Support Vector Machines in HTS Data Mining: Type I MetAPs Inhibition Study

    Article • March 2006, SAGE Publications

    Dr Gerald H Lushington

  145. Molecular modeling analysis of the interaction of novel bis-cationic ligands with the lipid A moiety of lipopolysaccharide

    Article • Bioorganic & Medicinal Chemistry Letters, February 2006, Elsevier

    Dr Gerald H Lushington

  146. Mechanistic Insight into Acetylcholinesterase Inhibition and Acute Toxicity of Organophosphorus Compounds:  A Molecular Modeling Study

    Article • Chemical Research in Toxicology, February 2006, American Chemical Society (ACS)

    Dr Gerald H Lushington

  147. The 2,6-Diisocyanoazulene Motif:  Synthesis and Efficient Mono- and Heterobimetallic Complexation with Controlled Orientation of the Azulenic Dipole

    Article • Journal of the American Chemical Society, January 2006, American Chemical Society (ACS)

    Dr Gerald H Lushington

  148. Anti-Endotoxin Agents. 3. Rapid Identification of High-Affinity Lipopolysaccharide-Binding Compounds in a Substituted Polyamine Library

    Article • Combinatorial Chemistry & High Throughput Screening, January 2006, Bentham Science Publishers

    Dr Gerald H Lushington

  149. Editorial [Hot Topic: Computational Approaches in Medicinal Chemistry: Surveys, Case Studies and Future Directions (Guest Editor: Gerald H. Lushington)]

    Article • Current Topics in Medicinal Chemistry, January 2006, Bentham Science Publishers

    Dr Gerald H Lushington

  150. Acetylcholinesterase: Molecular Modeling with the Whole Toolkit

    Article • Current Topics in Medicinal Chemistry, January 2006, Bentham Science Publishers

    Dr Gerald H Lushington

  151. Deamidation of model β-turn cyclic peptides in the solid state

    Article • Journal of Pharmaceutical Sciences, December 2005, Elsevier

    Distinguished Professor Teruna J Siahaan, Dr Gerald H Lushington

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

    Article • Chemico-Biological Interactions, December 2005, Elsevier

    Dr Gerald H Lushington

  153. Theoretically predicted structures of plasma membrane Ca2+-ATPase and their susceptibilities to oxidation

    Article • Journal of Molecular Graphics and Modelling, December 2005, Elsevier

    Dr Gerald H Lushington

  154. Differential interactions of G-proteins and adenylyl cyclase with nucleoside 5′-triphosphates, nucleoside 5′-[γ-thio]triphosphates and nucleoside 5′-[β,γ-imido]triphosphates

    Article • Biochemical Pharmacology, December 2005, Elsevier

    Dr Gerald H Lushington

  155. Ab initio Calculations of G-tensors

    Article • ChemInform, October 2005, Wiley

    Dr Gerald H Lushington

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

    Article • Journal of Medical Genetics, September 2005, BMJ

    Dr Gerald H Lushington

  157. Modular Synthesis of Cyclic Peptidomimetics Inspired by γ-Turns.

    Article • ChemInform, August 2005, Wiley

    Dr Gerald H Lushington

  158. Five Possible Isocyanoazulenes and Electron-Rich Complexes Thereof:  A Quantitative Organometallic Approach for Probing Electronic Inhomogeneity of the Azulenic Framework

    Article • Organometallics, May 2005, American Chemical Society (ACS)

    Dr Gerald H Lushington

  159. Orientational Dynamics and Dye-DNA Interactions in a Dye-Labeled DNA Aptamer

    Article • Biophysical Journal, May 2005, Elsevier

    Dr Gerald H Lushington

  160. Hydrolysis of Phosphorus Esters: A Computational Study

    Article • April 2005, Defense Technical Information Center (DTIC)

    Dr Gerald H Lushington

  161. Modular Synthesis of Cyclic Peptidomimetics Inspired by γ-Turns†

    Article • Organic Letters, March 2005, American Chemical Society (ACS)

    Dr Gerald H Lushington

  162. Interaction of Phosphonate Analogues of the Tetrahedral Reaction Intermediate with 5-Enolpyruvylshikimate-3-phosphate Synthase in Atomic Detail † , ‡

    Article • Biochemistry, March 2005, American Chemical Society (ACS)

    Dr Gerald H Lushington

  163. Article • BMC Bioinformatics, January 2005, Springer Science + Business Media

    Dr Gerald H Lushington

  164. A Docking Score Function for Estimating Ligand−Protein Interactions:  Application to Acetylcholinesterase Inhibition

    Article • Journal of Medicinal Chemistry, October 2004, American Chemical Society (ACS)

    Dr Gerald H Lushington

  165. The Effective Spin Hamiltonian Concept from a Quantum Chemical Perspective

    Article • June 2004, Wiley

    Dr Gerald H Lushington

  166. Ab Initio Calculations of g-Tensors

    Article • June 2004, Wiley

    Dr Gerald H Lushington

  167. Organometallic Isocyanocyclopentadienides:  A Combined Synthetic, Spectroscopic, Structural, Electrochemical, and Theoretical Investigation

    Article • Organometallics, June 2004, American Chemical Society (ACS)

    Dr Gerald H Lushington

  168. Utilization of Hydrogen Bonds To Stabilize M−O(H) Units:  Synthesis and Properties of Monomeric Iron and Manganese Complexes with Terminal Oxo and Hydroxo Ligands

    Article • Journal of the American Chemical Society, March 2004, American Chemical Society (ACS)

    Dr Gerald H Lushington, Professor Rajeev Gupta

  169. Differential Inhibition of Adenylyl Cyclase Isoforms and Soluble Guanylyl Cyclase by Purine and Pyrimidine Nucleotides

    Article • Journal of Biological Chemistry, February 2004, American Society for Biochemistry & Molecular Biology (ASBMB)

    Dr Gerald H Lushington

  170. Comparison of Thioethers and Sulfoxides as Axial Ligands for N -Acetylmicroperoxidase-8:  Implications for Oxidation of Methionine-80 in Cytochrome c

    Article • Inorganic Chemistry, November 2003, American Chemical Society (ACS)

    Dr Gerald H Lushington

  171. Ab Initio and Density Functional Study of the Electronic Transitions of Indoline and Indoline-2-Carboxylic Acid

    Article • The Journal of Physical Chemistry A, July 2003, American Chemical Society (ACS)

    Dr Gerald H Lushington

  172. Discovery and Structural Modification of Inhibitors of Methionine Aminopeptidases from Escherichia coli and Saccharomyces cerevisiae

    Article • Journal of Medicinal Chemistry, May 2003, American Chemical Society (ACS)

    Professor Jia Li, Dr Gerald H Lushington

  173. Computational Studies on Acetylcholinesterase: Results from a FY 2002 DoD Challenge Project

    Article • May 2003, Defense Technical Information Center (DTIC)

    Dr Gerald H Lushington

  174. First Isocyanoazulene and Its Homoleptic Complexes

    Article • Journal of the American Chemical Society, April 2003, American Chemical Society (ACS)

    Dr Gerald H Lushington

  175. Quantum mechanics and mixed quantum mechanics/molecular mechanics simulations of model nerve agents with acetylcholinesterase

    Article • Theoretical Chemistry Accounts, April 2003, Springer Science + Business Media

    Dr Gerald H Lushington

  176. First Homoleptic Complexes of Isocyanoferrocene

    Article • Journal of the American Chemical Society, November 2002, American Chemical Society (ACS)

    Dr Gerald H Lushington

  177. How the mutation glycine96 to alanine confers glyphosate insensitivity to 5-enolpyruvyl shikimate-3-phosphate synthase from Escherichia coli

    Article • Planta, November 2002, Springer Science + Business Media

    Dr Gerald H Lushington

  178. Ab initio simulation of physisorption: N2 on pregraphitic clusters

    Article • Journal of Molecular Structure THEOCHEM, July 2001, Elsevier

    Dr Gerald H Lushington

  179. The electron-spin magnetic moment (g-tensor) of H2CO+ according to MRCI calculations

    Article • Journal of Molecular Structure THEOCHEM, August 2000, Elsevier

    Dr Gerald H Lushington

  180. Small Closed-Form CI Expansions for Electronic g-Tensor Calculations

    Article • The Journal of Physical Chemistry A, April 2000, American Chemical Society (ACS)

    Dr Gerald H Lushington

  181. Chemistry and the Internet

    Article • March 1999, World Scientific Pub Co Pte Lt

    Dr Gerald H Lushington

  182. Stability, properties and electronic g-tensors of H2CO− as stabilized in H2CO·Na complexes

    Article • Chemical Physics, December 1997, Elsevier

    Dr Gerald H Lushington

  183. Multireference configuration interaction calculations of electronicg-tensors for NO2, H2O+, and CO+

    Article • The Journal of Chemical Physics, February 1997, American Institute of Physics

    Dr Gerald H Lushington

  184. Electron‐spin magnetic moments of the 2Σ ions Li2, Li2, and Be2: An ab initio ROHF study

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Dr Gerald H Lushington

  185. Electron-spin magnetic moments of the2?+ ions Li2+, Li2?, and Be2+: An ab initio ROHF study

    Article • International Journal of Quantum Chemistry, January 1997, Wiley

    Dr Gerald H Lushington

  186. Electron-spin g-factors of H2−. An ab initio study

    Article • Chemical Physics Letters, August 1996, Elsevier

    Dr Gerald H Lushington

  187. The electronicg-tensor of MgF: A comparison of ROHF and MRD?CI level results

    Article • International Journal of Quantum Chemistry, January 1996, Wiley

    Dr Gerald H Lushington

  188. Ab initio study of molecularg-tensors

    Article • International Journal of Quantum Chemistry, September 1995, Wiley

    Dr Gerald H Lushington

  189. Configuration interaction study of relativistic corrections to the zeeman effect in diatomic molecules

    Article • International Journal of Quantum Chemistry, February 1995, Wiley

    Dr Gerald H Lushington

  190. G-Hash

    Article • IGI Global

    Dr Gerald H Lushington

  191. Defense against chemical warfare agents and toxic industrial chemicals

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Dr Gerald H Lushington