All Stories

  1. Anti-inflammatory Activity: In silico and In vivo of Sapogenins Present in Agave brittoniana subsp. brachypus (Trel.)

    Article • Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry, March 2023, Bentham Science Publishers

    Juan Castillo-Garit

  2. A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds

    Article • Current Topics in Medicinal Chemistry, January 2023, Bentham Science Publishers

    Assoc. Prof. Dr Hai Pham-The, Juan Castillo-Garit, Dr Huong Le-Thi-Thu, Facundo Perez-Gimenez

  3. Computational Modeling of Aldose Reductase Inhibitory Activity of Flavonoids Derivatives for Diabetic Complications Treatment

    Article • Letters in Drug Design & Discovery, November 2021, Bentham Science Publishers

    Juan Castillo-Garit

  4. Computational Identification of Chemical Compounds with Potential Activity against Leishmania amazonensis using Nonlinear Machine Learning Techniques

    Article • Current Topics in Medicinal Chemistry, January 2019, Bentham Science Publishers

    Assoc. Prof. Dr Hai Pham-The, Juan Castillo-Garit, Facundo Perez-Gimenez, Dr Huong Le-Thi-Thu

  5. In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling

    Article • Current Topics in Medicinal Chemistry, January 2019, Bentham Science Publishers

    Assoc. Prof. Dr Hai Pham-The, Dr Huong Le-Thi-Thu, Dr Miguel Ángel Cabrera-Pérez, Nguyen Hai Nam, Juan Castillo-Garit

  6. Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry

    Article • Current Topics in Medicinal Chemistry, February 2018, Bentham Science Publishers

    Dr Huong Le-Thi-Thu, Assoc. Prof. Dr Hai Pham-The, Juan Castillo-Garit, Karel Dieguez Santana

  7. State of the Art Review and Report of New Tool for Drug Discovery

    Article • Current Topics in Medicinal Chemistry, October 2017, Bentham Science Publishers

    Juan Castillo-Garit, Yoan Martinez

  8. Dry selection and wet evaluation for the rational discovery of new anthelmintics

    Article • Molecular Physics, March 2017, Taylor & Francis

    Dr Huong Le-Thi-Thu, Assoc. Prof. Dr Hai Pham-The, Juan Castillo-Garit

  9. A Simple Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Classification Trees

    Article • Medicinal Chemistry, February 2017, Bentham Science Publishers

    Dr Huong Le-Thi-Thu, Assoc. Prof. Dr Hai Pham-The, Juan Castillo-Garit

  10. An approach toward the identification of new antileishmaniasic compounds.

    Article • January 2017, MDPI AG

    Juan Castillo-Garit

  11. QSAR Models and Virtual Screening for Discovery of New Analgesic Leads

    Article • January 2017, MDPI AG

    Juan Castillo-Garit

  12. Multiple Linear Regression Model of Thermolysin Inhibitors

    Article • January 2017, MDPI AG

    Juan Castillo-Garit

  13. Molecular descriptor from atomic weighted vectors to predict aquatic toxicity

    Article • January 2017, MDPI AG

    Juan Castillo-Garit

  14. Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in a median-size database

    Article • Chemosphere, December 2016, Elsevier

    Dr Huong Le-Thi-Thu, Assoc. Prof. Dr Hai Pham-The, Karel Dieguez Santana, Juan Castillo-Garit

  15. Prediction of Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis According to OECD Principles

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

    Juan Castillo-Garit

  16. An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking

    Article • Arabian Journal of Chemistry, October 2016, Elsevier

    Juan Castillo-Garit

  17. QSTR modeling based on multiple linear regression for acute toxicity prediction of phenol derivatives against Tetrahymena pyriformis

    Article • September 2016, MDPI AG

    Karel Dieguez Santana, Juan Castillo-Garit

  18. Prediction of Caco-2 Cell Permeability Using Bilinear Indices and Multiple Linear Regression

    Article • Letters in Drug Design & Discovery, November 2015, Bentham Science Publishers

    Juan Castillo-Garit, Dr Huong Le-Thi-Thu

  19. Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening

    Article • European Journal of Medicinal Chemistry, May 2015, Elsevier

    Juan Castillo-Garit

  20. In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

    Article • Journal of the Brazilian Chemical Society, January 2015, Sociedade Brasileira de Quimica (SBQ)

    Juan Castillo-Garit, Rosa Acevedo-Barrios

  21. Tyrosinase Enzyme: 1. An Overview on a Pharmacological Target

    Article • Current Topics in Medicinal Chemistry, May 2014, Bentham Science Publishers

    Dr Huong Le-Thi-Thu, Juan Castillo-Garit

  22. Comparative study to predict toxic modes of action of phenols from molecular structures

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

    Dr Huong Le-Thi-Thu, Juan Castillo-Garit

  23. Identification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds

    Article • Chemical Biology & Drug Design, April 2012, Wiley

    Juan Castillo-Garit, Vladimir Kouznetsov

  24. A Review of QSAR studies to Discover New Drug-like Compounds Actives Against Leishmaniasis and Trypanosomiasis

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

    Juan Castillo-Garit

  25. Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support

    Article • European Journal of Medicinal Chemistry, August 2011, Elsevier

    Juan Castillo-Garit

  26. Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules

    Article • Molecular Diversity, January 2010, Springer Science + Business Media

    Juan Castillo-Garit

  27. Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis

    Article • European Journal of Pharmaceutical Sciences, January 2010, Elsevier

    Juan Castillo-Garit

  28. Applications of Bond-Based 3D-Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification

    Article • Quantitative Structure-Activity Relationships, December 2009, Wiley

    Juan Castillo-Garit

  29. Bond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification

    Article • Journal of Computational Chemistry, November 2008, Wiley

    Juan Castillo-Garit

  30. Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds

    Article • Chemical Physics Letters, October 2008, Elsevier

    Juan Castillo-Garit

  31. A novel approach to predict aquatic toxicity from molecular structure

    Article • Chemosphere, September 2008, Elsevier

    Juan Castillo-Garit

  32. 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification

    Article • Journal of Mathematical Chemistry, May 2008, Springer Science + Business Media

    Juan Castillo-Garit

  33. Estimation of ADME Properties in Drug Discovery: Predicting Caco-2 Cell Permeability Using Atom-Based Stochastic and Non-stochastic Linear Indices

    Article • Journal of Pharmaceutical Sciences, May 2008, Elsevier

    Juan Castillo-Garit

  34. Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification

    Article • Journal of Molecular Graphics and Modelling, July 2007, Elsevier

    Juan Castillo-Garit

  35. Predicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs

    Article • Bioorganic & Medicinal Chemistry, October 2006, Elsevier

    Juan Castillo-Garit

  36. Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set

    Article • Bioorganic & Medicinal Chemistry, April 2006, Elsevier

    Juan Castillo-Garit

  37. 3D-chiral Atom, Atom-type, and Total Non-stochastic and Stochastic Molecular Linear Indices and their Applications to Central Chirality Codification

    Article • Journal of Computer-Aided Molecular Design, June 2005, Springer Science + Business Media

    Juan Castillo-Garit

  38. Linear indices of the ‘macromolecular graph’s nucleotides adjacency matrix’ as a promising approach for bioinformatics studies. Part 1: Prediction of paromomycin’s affinity constant with HIV-1 Ψ-RNA packaging region

    Article • Bioorganic & Medicinal Chemistry, May 2005, Elsevier

    Juan Castillo-Garit

  39. Protein linear indices of the ‘macromolecular pseudograph α-carbon atom adjacency matrix’ in bioinformatics. Part 1: Prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor

    Article • Bioorganic & Medicinal Chemistry, April 2005, Elsevier

    Juan Castillo-Garit

  40. Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic

    Article • Bioorganic & Medicinal Chemistry, February 2005, Elsevier

    Juan Castillo-Garit

  41. Atom, Atom-Type, and Total Linear Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR Studies of Organic Compounds

    Article • Molecules, December 2004, MDPI AG

    Juan Castillo-Garit

  42. Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design I: discovery of anticancer compounds

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

    Juan Castillo-Garit, Dr Miguel Ángel Cabrera-Pérez