All Stories

  1. Discovering potent Onchocerca volvulus inhibitors from the ConMedNP library through virtual screening, MMGBSA, and molecular dynamics simulations

    Article • Discover Chemistry, August 2026, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  2. Editorial Board Members’ Collection Series: QSAR and Computational Approaches to Drug Discovery

    Article • International Journal of Molecular Sciences, August 2026, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  3. Mapping Reactivity and Stereochemical Evolution of Benzothiazolium Salts in [3+2] Cycloadditions Using Molecular Electron Density Theory

    Article • Journal of the Mexican Chemical Society, July 2026, Sociedad Quimica de Mexico, A.C.

    Dr Jesus Vicente de Julián-Ortiz

  4. Mechanistic Elucidation and Biological Potential of Imidazoline-Derived Cycloadducts: A Joint DFT, Topological, and Molecular Docking Study.

    Article • Zanin Journal of Science and Engineering, June 2026, Directorate of Scientific Affairs, University of Duhok

    Dr Jesus Vicente de Julián-Ortiz

  5. Microwave-Assisted Synthesis of Azo-Chalcone Using Porous MOF Catalysts: Insights from DFT and Molecular Docking

    Article • Catalysis Letters, July 2025, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  6. The Ro60-Ro52 Complex as a New Player in Intracellular Humoral Immunity

    Article • Journal of Mosaic of Autoimmunity, January 2025, Australia Academic Press Pty Ltd

    Dr Jesus Vicente de Julián-Ortiz

  7. Decoding the [3 + 2] cycloaddition of a furan–imine oxide with styrene: mechanism, selectivity and bioactivity

    Article • Organic & Biomolecular Chemistry, January 2025, Royal Society of Chemistry

    Dr Jesus Vicente de Julián-Ortiz

  8. Mechanism and stereoselectivity of a [3 + 2] cycloaddition involving a glucosyl nitrone: a MEDT study

    Article • Organic & Biomolecular Chemistry, January 2025, Royal Society of Chemistry

    Dr Jesus Vicente de Julián-Ortiz

  9. Mechanistic insights into the (3 + 2) cycloaddition of azomethine ylide with dimethyl acetylenedicarboxylate via bond evolution theory

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Dr Jesus Vicente de Julián-Ortiz

  10. Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the framework of molecular electron density theory

    Article • New Journal of Chemistry, January 2025, Royal Society of Chemistry

    Dr Jesus Vicente de Julián-Ortiz

  11. MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (Z)-N-methyl-C-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products

    Article • RSC Advances, January 2025, Royal Society of Chemistry

    Dr Jesus Vicente de Julián-Ortiz

  12. A review on the structural characterization of nanomaterials for nano-QSAR models

    Article • Beilstein Journal of Nanotechnology, July 2024, Beilstein Institut

    Dr Jesus Vicente de Julián-Ortiz

  13. A New Hyaluronic Emulgel of Hesperetin for Topical Application—An In Vitro Evaluation

    Article • Journal of Functional Biomaterials, April 2024, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  14. Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study

    Article • Computational and Theoretical Chemistry, October 2023, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  15. Multi-faceted Exploration of Novel Isoxazolidine Derivatives: Synthesis, Characterization, Molecular Docking, Dynamic Simulation, and Computational Investigations

    Article • September 2023, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  16. Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective

    Article • Structural Chemistry, July 2023, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  17. A New Mathematical Model for the Characterization of Viscosity Variations in the Aqueous Solutions of Monoalcohols and Polyalcohols

    Article • Journal of Solution Chemistry, June 2023, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  18. Diastereoselective Green Synthesis of Pyrrolo[1,2-a]quinolines via [3+2] Cycloaddition Reaction: Insights from Molecular Electron Density Theory

    Article • May 2023, Research Square

    Dr Jesus Vicente de Julián-Ortiz

  19. Theoretical insight into the mechanism and selectivity of the [3+2] Cycloaddition Reaction of N-methyl-1-phenylmethanimine Oxide and Bicyclopropylidene with a MEDT Perspective

    Article • May 2023, Research Square

    Dr Jesus Vicente de Julián-Ortiz

  20. Unveiling the Stereoselectivity and Regioselectivity of the [3+2] Cycloaddition Reaction between N-methyl-C-4-methylphenyl-nitrone and 2-Propynamide from a MEDT Perspective

    Article • International Journal of Molecular Sciences, May 2023, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  21. Intranasal Drug Administration in Alzheimer-Type Dementia: Towards Clinical Applications

    Article • Pharmaceutics, May 2023, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  22. Application of SSIR Method for the Design of Fungicides

    Article • Applied Sciences, January 2023, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  23. Similarity-Based Virtual Screening to Find Antituberculosis Agents Based on Novel Scaffolds: Design, Syntheses and Pharmacological Assays

    Article • International Journal of Molecular Sciences, December 2022, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  24. Similarity-based Virtual Screening to Find Antituberculosis Agents based on Novel Scaffolds

    Article • September 2022, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  25. Nanoliposomes in Cancer Therapy: Marketed Products and Current Clinical Trials

    Article • International Journal of Molecular Sciences, April 2022, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  26. Visualizing the Avogadro Number

    Article • February 2022, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  27. Ranking Series of Cancer-Related Gene Expression Data by Means of the Superposing Significant Interaction Rules Method

    Article • Biomolecules, September 2020, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  28. Computational Evaluation and In Vitro Validation of New Epidermal Growth Factor Receptor Inhibitors

    Article • Current Topics in Medicinal Chemistry, August 2020, Bentham Science Publishers

    Dr Jesus Vicente de Julián-Ortiz

  29. Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods

    Article • Applied Sciences, July 2018, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  30. Recent Advances in Computational Approaches for Designing Potential Anti-Alzheimer’s Agents

    Article • September 2017, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  31. Discriminating Drug-Like Compounds by Partition Trees with Quantum Similarity Indices and Graph Invariants

    Article • Current Pharmaceutical Design, November 2016, Bentham Science Publishers

    Dr Jesus Vicente de Julián-Ortiz

  32. Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study

    Article • International Journal of Molecular Sciences, July 2016, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  33. Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds

    Article • Croatica Chemica Acta, January 2016, Croatian Chemical Society

    Dr Jesus Vicente de Julián-Ortiz

  34. The Prediction of Human Intestinal Absorption Based on the Molecular Structure

    Article • Current Drug Metabolism, October 2014, Bentham Science Publishers

    Dr Jesus Vicente de Julián-Ortiz

  35. Statistical assessment of rankings for virtual screening.

    Article • Current Computer - Aided Drug Design, July 2014, Bentham Science Publishers

    Dr Jesus Vicente de Julián-Ortiz

  36. QSPR with descriptors based on averages of vertex invariants. An artificial neural network study

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Jesus Vicente de Julián-Ortiz

  37. Modeling Anti-Allergic Natural Compounds by Molecular Topology

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

    Dr Jesus Vicente de Julián-Ortiz

  38. Testing selected optimal descriptors with artificial neural networks

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Dr Jesus Vicente de Julián-Ortiz

  39. Water–Hydrophobic Zeolite Systems

    Article • The Journal of Physical Chemistry C, November 2012, American Chemical Society (ACS)

    Dr German Sastre, Dr Jesus Vicente de Julián-Ortiz

  40. Two-Variable Linear Regression: Modeling with Orthogonal Least-Squares Analysis

    Article • Journal of Chemical Education, July 2010, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  41. Nitrate Encapsulation within the Cavity of Polyazapyridinophane. Considerations on Nitrate−Pyridine Interactions

    Article • Crystal Growth & Design, June 2010, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  42. The Structural Directing Role of Water and Hydroxyl Groups in the Synthesis of Beta Zeolite Polymorphs

    Article • The Journal of Physical Chemistry C, December 2009, American Chemical Society (ACS)

    Dr German Sastre, Dr Jesus Vicente de Julián-Ortiz

  43. Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds

    Article • Journal of Computer-Aided Molecular Design, May 2008, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  44. Some New Trends in Chemical Graph Theory

    Article • Chemical Reviews, February 2008, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  45. Trends and Plot Methods in MLR Studies

    Article • Journal of Chemical Information and Modeling, April 2007, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  46. Internal Test Sets Studies in a Group of Antimalarials

    Article • International Journal of Molecular Sciences, October 2006, MDPI AG

    Dr Jesus Vicente de Julián-Ortiz

  47. True prediction of lowest observed adverse effect levels

    Article • Molecular Diversity, May 2006, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  48. Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening

    Article • Journal of Antimicrobial Chemotherapy, January 2006, Oxford University Press (OUP)

    Dr Jesus Vicente de Julián-Ortiz

  49. An overlooked property of plot methods

    Article • Journal of Mathematical Chemistry, January 2006, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  50. Application of molecular topology to the prediction of potency and selection of novel insecticides active against malaria vectors

    Article • Journal of Molecular Structure THEOCHEM, August 2005, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  51. Predictability and prediction of lowest observed adverse effect levels in a structurally heterogeneous set of chemicals

    Article • SAR and QSAR in Environmental Research, June 2005, Taylor & Francis

    Dr Jesus Vicente de Julián-Ortiz

  52. Structural Analysis of Chiral Complexes of Palladium(0) with 15‐Membered Triolefinic Macrocyclic Ligands

    Article • Chemistry - A European Journal, April 2005, Wiley

    Dr Jesus Vicente de Julián-Ortiz

  53. In vitro activity of linezolid, clarithromycin and moxifloxacin against clinical isolates of Mycobacterium kansasii

    Article • Journal of Antimicrobial Chemotherapy, April 2005, Oxford University Press (OUP)

    Dr Jesus Vicente de Julián-Ortiz

  54. Search of Chemical Scaffolds for Novel Antituberculosis Agents

    Article • April 2005, SAGE Publications

    Dr Jesus Vicente de Julián-Ortiz

  55. Structural invariants for the prediction of relative toxicities of polychloro dibenzo-p-dioxins and dibenzofurans

    Article • Molecular Diversity, December 2004, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  56. Equivalence of the Pecka-Ponec Correlation Probability and the Statistical F Significance for MLR Models

    Article • Journal of Mathematical Chemistry, August 2004, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  57. Plot methods in quantitative structure–property studies

    Article • Chemical Physics Letters, August 2004, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  58. New agents active against Mycobacterium avium complex selected by molecular topology: a virtual screening method

    Article • Journal of Antimicrobial Chemotherapy, December 2003, Oxford University Press (OUP)

    Dr Jesus Vicente de Julián-Ortiz

  59. Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study

    Article • Molecular Diversity, June 2003, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  60. Use of molecular topology for the prediction of physico-chemical, pharmacokinetic and toxicological properties of a group of antihistaminic drugs

    Article • International Journal of Pharmaceutics, October 2002, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  61. Prediction of Indices of Refraction and Glass Transition Temperatures of Linear Polymers by Using Graph Theoretical Indices

    Article • The Journal of Physical Chemistry, January 2002, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  62. General topological patterns of known drugs

    Article • Journal of Molecular Graphics and Modelling, December 2001, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  63. Virtual Darwinian Drug Design QSAR Inverse Problem, Virtual Combinatorial Chemistry, and Computational Screening.

    Article • Combinatorial Chemistry & High Throughput Screening, May 2001, Bentham Science Publishers

    Dr Jesus Vicente de Julián-Ortiz

  64. Search of a Topological Pattern to Evaluate Toxicity of Heterogeneous Compounds

    Article • SAR and QSAR in Environmental Research, April 2001, Taylor & Francis

    Dr Jesus Vicente de Julián-Ortiz

  65. Prediction of chromatographic properties of organophosphorus Insecticides by molecular connectivity

    Article • Chromatographia, March 2000, Springer Science + Business Media

    Dr Jesus Vicente de Julián-Ortiz

  66. Virtual Combinatorial Syntheses and Computational Screening of New Potential Anti-Herpes Compounds

    Article • Journal of Medicinal Chemistry, August 1999, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  67. Antimicrobial Activity Characterization in a Heterogeneous Group of Compounds

    Article • Journal of Chemical Information and Modeling, April 1998, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  68. Prediction of properties of chiral compounds by molecular topology

    Article • Journal of Molecular Graphics and Modelling, February 1998, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  69. Molecular connectivity to find β-blockers with low toxicity

    Article • Bioorganic & Medicinal Chemistry Letters, March 1997, Elsevier

    Prof. LACRAMIOARA POPA, Dr Jesus Vicente de Julián-Ortiz

  70. Pharmacological Studies of 1-(p-Chlorophenyl)propanol and 2-(1-Hydroxy-3-butenyl)phenol: Two New Non-narcotic Analgesics Designed by Molecular Connectivity

    Article • Journal of Pharmacy and Pharmacology, January 1997, Oxford University Press (OUP)

    Dr Jesus Vicente de Julián-Ortiz

  71. Pharmacological distribution diagrams: A tool for de novo drug design

    Article • Journal of Molecular Graphics, October 1996, Elsevier

    Prof. LACRAMIOARA POPA, Dr Jesus Vicente de Julián-Ortiz

  72. Determination of the Dissociation Constant for Monoprotic Acid by Simple pH Measurements

    Article • Journal of Chemical Education, August 1996, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  73. New Analgesics Designed by Molecular Topology

    Article • QSAR & Combinatorial Science, January 1996, Wiley

    Dr Jesus Vicente de Julián-Ortiz

  74. Prediction of chromatographic properties for a group of natural phenolic derivatives by molecular topology

    Article • Journal of Chromatography A, January 1996, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  75. Use of topological descriptiors in chromatographic chiral separations

    Article • Journal of Chromatography A, January 1996, Elsevier

    Dr Jesus Vicente de Julián-Ortiz

  76. Topological Approach to Drug Design. [ Erratum to document cited in CA122:177672]

    Article • Journal of Chemical Information and Modeling, September 1995, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  77. Topological Approach to Drug Design

    Article • Journal of Chemical Information and Modeling, March 1995, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz

  78. Topological Approach to Analgesia

    Article • Journal of Chemical Information and Modeling, September 1994, American Chemical Society (ACS)

    Dr Jesus Vicente de Julián-Ortiz