Juan A. Castillo‐Garit

National Technological University — Argentina

Computer Science · Physical Sciences

22h-index1.4kcitations106works0.62yr avg
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Research Topics

Computational Drug Discovery Methods(68), Machine Learning in Bioinformatics(13), Research on Leishmaniasis Studies(9), Analytical Chemistry and Chromatography(9), Synthesis and biological activity(8)

Publications106 total

Data Curation and Duplicate Removal Procedure
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Data Curation and Duplicate Removal Procedure
Zenodo (CERN European Organization for Nuclear Research)·2026Open Access
Protozoan Neglected Tropical Diseases (NTDs) Target Inhibition of Alkaloids from Croton linearis Jacq Leaves: A Molecular Docking and ADMET Approach
Pharmaceuticals·2025Open Access
Combining QSAR and Molecular Docking for the Methodological Design of Novel Radiotracers Targeting Parkinson’s Disease
Applied Sciences·2025· 1 citedOpen Access
Exploring antimalarial activity of drugs using weighted atomic vectors and artificial intelligence
Journal of Vector Borne Diseases·2025Open Access
Discovery of Diphenylsilane Compounds as Potential Inhibitors ofZn-Metalloproteinase Thermolysin Using Artificial Neural Networks
Current Topics in Medicinal Chemistry·2025
Natriuretic effect of 4′,5-dihydroxy-6,7-methylenedioxyflavonol-3- <i>O</i> -α-L-rhamnopyranosyl-(1→2)-β-D-xylopyranoside from <i>Boldoa purpurascens: in silico</i> and <i>in vivo</i> studies
Journal of Biomolecular Structure and Dynamics·2024· 1 cited
Exploring blood–brain barrier passage using atomic weighted vector and machine learning
Journal of Molecular Modeling·2024· 3 cited
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors
SAR and QSAR in environmental research·2024· 1 citedOpen Access
Exploring Blood-Brain Barrier Passage Using Atomic Weighted Vector and Machine Learning
SSRN Electronic Journal·2024Open Access
INTEGRAL EVALUATION OF NEUTRAL ENDOPEPTIDASE INHIBITORS AS POSSIBLE ANTIHYPERTENSIVE AGENTS BY MEANS MOLECULAR MECHANICS, FREE ENERGY CALCULATION AND ADME-TOX PROPERTIES
Journal of the Chilean Chemical Society·2023Open Access
Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches
Molecular Diversity·2023· 1 cited
Anti-inflammatory Activity: In silico and In vivo of Sapogenins Present in Agave brittoniana subsp. brachypus (Trel.)
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry·2023· 2 cited
Identification of Natural Products with Potential Activity against &amp;lt;em&amp;gt;Leishmania amazonensis &amp;lt;/em&amp;gt;using computational models and experimental corroboration
Proceedings of MOL2NET'22, Conference on Molecular, Biomedical &amp; Computational Sciences and Engineering, 8th ed. - MOL2NET: FROM MOLECULES TO NETWORKS·2022Open Access
Predicting Blood-Brain Barrier Passage using AWV and Machine Learning
Proceedings of MOL2NET'22, Conference on Molecular, Biomedical &amp; Computational Sciences and Engineering, 8th ed. - MOL2NET: FROM MOLECULES TO NETWORKS·2022Open Access
Predicción Ambiental de agentes químicos combinando herramientas computacionales y biomodelos ecotoxicológicos
Orange Journal·2022Open Access
A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds
Current Topics in Medicinal Chemistry·2022· 5 citedOpen Access
Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment
Figshare·2022Open Access
Microesferas de ácido poliláctico marcadas con 166Ho. Una alternativa frente a las de 90Y en el tratamiento del carcinoma hepático mediante radioembolización
Nereis Interdisciplinary Ibero-American Journal of Methods Modelling and Simulation·2021· 1 citedOpen Access
Biosynthetic enzymes of the SARS-CoV-2 as potential targets for the discovery of new antiviral drugs
Nereis Interdisciplinary Ibero-American Journal of Methods Modelling and Simulation·2021· 2 citedOpen Access
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Frequent Co-authors

Francisco Torrens(38), Yovani Marrero‐Ponce(32), Stephen J. Barigye(12), Gerardo M. Casañola‐Martín(11), Facundo Pérez‐Giménez(9), Hai Pham‐The(8), Huong Le‐Thi‐Thu(8), Concepción Abad(8), Ramón García‐Domenech(7), Yudith Cañizares-Carmenate(7), Alicia Gómez‐Barrio(5), Richard Rotondo(4), José Antonio Escario(4), Vicente J. Arán(4), José E. Rodríguez‐Borges(4), Celeste Vega(4), Míriam Rolón(4), José M. Garcı́a de la Vega(4), Eduardo A. Castro(3), Ricardo Medina(3)