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  1. N-Substituted 3-Aminooxindoles and N-Propargyl Derivatives: Potential Biological Activities against Alzheimer’s Disease

    Article • Results in Chemistry, December 2023, Elsevier

    Assoc. Prof. Alfonso T. Garcia-Sosa

  2. Quinoline‐based thiazolyl‐hydrazones target cancer cells through autophagy inhibition

    Article • Archiv der Pharmazie, November 2023, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  3. Benford’s Law and distributions for better drug design

    Article • Expert Opinion on Drug Discovery, November 2023, Taylor & Francis

    Assoc. Prof. Alfonso T. Garcia-Sosa

  4. Drug repurposing: a nexus of innovation, science, and potential

    Article • Scientific Reports, October 2023, Springer Science + Business Media

    Assoc. Prof. Alfonso T. Garcia-Sosa

  5. BRCT Domains: Structure, Functions, and Implications in Disease—New Therapeutic Targets for Innovative Drug Discovery against Infections

    Article • Pharmaceutics, June 2023, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  6. MPK12 in stomatal CO2 signaling: function beyond its kinase activity

    Article • New Phytologist, April 2023, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  7. MPK12 in stomatal CO2signaling: function beyond its kinase activity

    Article • February 2023, Cold Spring Harbor Laboratory Press

    Assoc. Prof. Alfonso T. Garcia-Sosa

  8. Reactivity of 7α-acetoxy-6β-hydroxyroyleanone and ability of its derivatives to modulate PKC isoforms

    Article • January 2023, Research Square

    Assoc. Prof. Alfonso T. Garcia-Sosa

  9. Design of Anti-infectious Agents from Lawsone in a Three-Component Reaction with Aldehydes and Isocyanides

    Article • ACS Omega, October 2022, American Chemical Society (ACS)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  10. A Comprehensive Evaluation of Sdox, a Promising H2S-Releasing Doxorubicin for the Treatment of Chemoresistant Tumors

    Article • Frontiers in Pharmacology, March 2022, Frontiers

    Assoc. Prof. Alfonso T. Garcia-Sosa

  11. N-1,2,3-Triazole–isatin derivatives: anti-proliferation effects and target identification in solid tumour cell lines

    Article • RSC Medicinal Chemistry, January 2022, Royal Society of Chemistry

    Assoc. Prof. Alfonso T. Garcia-Sosa

  12. Synthesis of 6′-galactosyllactose, a deviant human milk oligosaccharide, with the aid of Candida antarctica lipase-B

    Article • Organic & Biomolecular Chemistry, January 2022, Royal Society of Chemistry

    Assoc. Prof. Alfonso T. Garcia-Sosa

  13. Discovery and Validation of Lmj_04_BRCT Domain, a Novel Therapeutic Target: Identification of Candidate Drugs for Leishmaniasis

    Article • International Journal of Molecular Sciences, September 2021, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  14. Exploring EZH2-Proteasome Dual-Targeting Drug Discovery through a Computational Strategy to Fight Multiple Myeloma

    Article • Molecules, September 2021, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  15. IMproving Preclinical Assessment of Cardioprotective Therapies (IMPACT) criteria: guidelines of the EU-CARDIOPROTECTION COST Action

    Article • Basic Research in Cardiology, September 2021, Springer Science + Business Media

    Assoc. Prof. Alfonso T. Garcia-Sosa

  16. Combined Naïve Bayesian, Chemical Fingerprints and Molecular Docking Classifiers to Model and Predict Androgen Receptor Binding Data for Environmentally- and Health-Sensitive Substances

    Article • International Journal of Molecular Sciences, June 2021, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  17. Androgen Receptor Binding Category Prediction with Deep Neural Networks and Structure-, Ligand-, and Statistically Based Features

    Article • Molecules, February 2021, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  18. Androgen Receptor Binding Category Prediction with Deep Neural Networks and Structure-, Ligand-, and Statistically-Based Features

    Article • February 2021, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  19. Androgen Receptor Binding Category Prediction with Deep Neural Networks and Structure-, Ligand-, and Statistically-Based Features

    Article • February 2021, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  20. Androgen Receptor Binding Prediction with Random Forest, Deep Neural Networks, and Graph Convolutional Neural Networks

    Article • February 2021, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  21. Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, January 2021, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  22. Impacts of biomedical hashtag-based Twitter campaign: #DHPSP utilization for promotion of open innovation in digital health, patient safety, and personalized medicine

    Article • Current Research in Biotechnology, January 2021, Elsevier

    Assoc. Prof. Alfonso T. Garcia-Sosa

  23. Repurposing old drugs to fight multidrug resistant cancers

    Article • Drug Resistance Updates, September 2020, Elsevier

    Assoc. Prof. Alfonso T. Garcia-Sosa

  24. Approaching Sex Differences in Cardiovascular Non-Coding RNA Research

    Article • International Journal of Molecular Sciences, July 2020, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  25. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–7

    Article • Molecules, June 2020, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa, Prof Andrea Trabocchi, Dr Jean Jacques Vanden Eynde

  26. Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones

    Article • International Journal of Molecular Sciences, May 2020, MDPI AG

    Professor Patrícia M Rijo, Assoc. Prof. Alfonso T. Garcia-Sosa

  27. A Year in the Life of the EU-CardioRNA COST Action: CA17129 Catalysing Transcriptomics Research in Cardiovascular Disease

    Article • Non-Coding RNA, May 2020, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  28. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

    Article • Environmental Health Perspectives, February 2020, Environmental Health Perspectives

    Dr Antony John Williams, Assoc. Prof. Alfonso T. Garcia-Sosa

  29. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–6

    Article • Molecules, December 2019, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa, Prof Andrea Trabocchi, Dr Jean Jacques Vanden Eynde

  30. The Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major may be Involved in the Resistance to Drugs such as Paromomycin

    Article • Biomolecules, November 2019, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  31. Benford's law in medicinal chemistry: Implications for drug design

    Article • Future Medicinal Chemistry, September 2019, Future Science

    Assoc. Prof. Alfonso T. Garcia-Sosa

  32. Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets

    Article • Molecules, April 2019, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  33. Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation

    Article • Frontiers in Chemistry, February 2019, Frontiers

    Assoc. Prof. Alfonso T. Garcia-Sosa

  34. Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition

    Article • MedChemComm, January 2019, Royal Society of Chemistry

    Assoc. Prof. Alfonso T. Garcia-Sosa

  35. Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints

    Article • Environmental Health Perspectives, December 2018, Environmental Health Perspectives

    Assoc. Prof. Alfonso T. Garcia-Sosa

  36. Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands

    Article • ACS Omega, September 2018, American Chemical Society (ACS)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  37. Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies

    Article • Frontiers in Chemistry, July 2018, Frontiers

    Dr. José M. Padrón, Assoc. Prof. Alfonso T. Garcia-Sosa

  38. Cobalt Complex with Thiazole-Based Ligand as New Pseudomonas aeruginosa Quorum Quencher, Biofilm Inhibitor and Virulence Attenuator

    Article • Molecules, June 2018, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  39. Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin

    Article • Frontiers in Chemistry, May 2018, Frontiers

    Assoc. Prof. Alfonso T. Garcia-Sosa

  40. Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual Libraries

    Article • Current Computer - Aided Drug Design, May 2018, Bentham Science Publishers

    Assoc. Prof. Alfonso T. Garcia-Sosa

  41. Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category

    Article • Frontiers in Chemistry, May 2018, Frontiers

    Assoc. Prof. Alfonso T. Garcia-Sosa

  42. Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking

    Article • Journal of Computer-Aided Molecular Design, September 2017, Springer Science + Business Media

    Assoc. Prof. Alfonso T. Garcia-Sosa

  43. Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets

    Article • Journal of Molecular Graphics and Modelling, September 2017, Elsevier

    Assoc. Prof. Alfonso T. Garcia-Sosa

  44. Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling

    Article • PLoS Biology, December 2016, PLOS

    Assoc. Prof. Alfonso T. Garcia-Sosa

  45. Optimization of in vivo DNA delivery with NickFect peptide vectors

    Article • Journal of Controlled Release, November 2016, Elsevier

    Assoc. Prof. Alfonso T. Garcia-Sosa

  46. Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors

    Article • Bioorganic & Medicinal Chemistry, June 2016, Elsevier

    Assoc. Prof. Alfonso T. Garcia-Sosa

  47. Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets

    Article • Molecules, May 2016, MDPI AG

    Assoc. Prof. Alfonso T. Garcia-Sosa

  48. - Molecular Mechanics/Coarse-Grained Simulations as a Structural Prediction Tool for GPCRs/Ligand Complexes

    Article • August 2015, Taylor & Francis

    Assoc. Prof. Alfonso T. Garcia-Sosa

  49. Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure

    Article • Molecular Informatics, June 2015, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  50. Improving the Use of Ranking in Virtual Screening against HIV-1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets

    Article • Journal of Chemical Information and Modeling, October 2014, American Chemical Society (ACS)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  51. Peptide-Ligand Binding Modeling of siRNA with Cell-Penetrating Peptides

    Article • BioMed Research International, January 2014, Hindawi Publishing Corporation

    Assoc. Prof. Alfonso T. Garcia-Sosa

  52. Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies

    Article • Journal of Chemical Information and Modeling, May 2013, American Chemical Society (ACS)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  53. Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology1

    Article • SAR and QSAR in Environmental Research, April 2013, Taylor & Francis

    Assoc. Prof. Alfonso T. Garcia-Sosa

  54. DrugLogit: Logistic Discrimination between Drugs and Nondrugs Including Disease-Specificity by Assigning Probabilities Based on Molecular Properties

    Article • Journal of Chemical Information and Modeling, August 2012, American Chemical Society (ACS)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  55. Disease-Specific Differentiation Between Drugs and Non-Drugs Using Principal Component Analysis of Their Molecular Descriptor Space

    Article • Molecular Informatics, May 2012, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  56. Molecular Property Filters Describing Pharmacokinetics and Drug Binding

    Article • Current Medicinal Chemistry, March 2012, Bentham Science Publishers

    Assoc. Prof. Alfonso T. Garcia-Sosa

  57. Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase

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

    Assoc. Prof. Alfonso T. Garcia-Sosa

  58. Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex

    Article • Molecular Informatics, August 2010, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  59. Drug efficiency indices for improvement of molecular docking scoring functions

    Article • Journal of Computational Chemistry, January 2010, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  60. Docking and Virtual Screening Using Distributed Grid Technology

    Article • QSAR & Combinatorial Science, June 2009, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa

  61. Design of Multi-Binding-Site Inhibitors, Ligand Efficiency, and Consensus Screening of Avian Influenza H5N1 Wild-Type Neuraminidase and of the Oseltamivir-Resistant H274Y Variant

    Article • Journal of Chemical Information and Modeling, October 2008, American Chemical Society (ACS)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  62. Structure-based calculation of drug efficiency indices

    Article • Bioinformatics, September 2007, Oxford University Press (OUP)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  63. Serotype-selective, small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A

    Article • Bioorganic & Medicinal Chemistry, January 2006, Elsevier

    Yuan-Ping Pang, Assoc. Prof. Alfonso T. Garcia-Sosa

  64. The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors

    Article • Journal of Molecular Modeling, December 2005, Springer Science + Business Media

    Assoc. Prof. Alfonso T. Garcia-Sosa

  65. Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands

    Article • Journal of Chemical Information and Modeling, May 2005, American Chemical Society (ACS)

    Assoc. Prof. Alfonso T. Garcia-Sosa

  66. The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models

    Article • Journal of Computer-Aided Molecular Design, February 2004, Springer Science + Business Media

    Assoc. Prof. Alfonso T. Garcia-Sosa

  67. WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes

    Article • Journal of Molecular Modeling, May 2003, Springer Science + Business Media

    Assoc. Prof. Alfonso T. Garcia-Sosa

  68. Density functional study of FeO2, FeO, and FeO

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Assoc. Prof. Alfonso T. Garcia-Sosa