J. Castillo-Garit

发表

Larvicidal activity prediction against Aedes aegypti mosquito using computational tools.

F. Torrens, G. Castellano, Y. Cañizares-Carmenate, 2017, Journal of vector borne diseases.

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

F. Torrens, Karel Mena-Ulecia, Y. Cañizares-Carmenate, 2016 .

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

Francisco Torrens, Yovani Marrero-Ponce, Ramón García-Domenech, 2010, Molecular Diversity.

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

Francisco Torrens, Yovani Marrero-Ponce, Ramón García-Domenech, 2009 .

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

Francisco Torrens, Yovani Marrero-Ponce, Juan A Castillo-Garit, 2007, Journal of molecular graphics & modelling.

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

Francisco Torrens, Yovani Marrero-Ponce, Alfredo Meneses-Marcel, 2006, Bioorganic & medicinal chemistry.

Estimation of ADME properties in drug discovery: predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices.

Francisco Torrens, Yovani Marrero-Ponce, Ramón García-Domenech, 2007, Journal of pharmaceutical sciences.

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

G. Casañola-Martín, H. Le-Thi-Thu, N. Nam, 2019, Current topics in medicinal chemistry.

Computational approach to the discovery of potential neprilysin inhibitors compounds for cardiovascular diseases treatment

F. Torrens, Y. Cañizares-Carmenate, J. Castillo-Garit, 2020, Medicinal Chemistry Research.

Identification In Silico and In Vitro of Novel Trypanosomicidal Drug‐Like Compounds

M. C. Vega, Y. Marrero-Ponce, F. Torrens, 2012, Chemical biology & drug design.

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

Y. Marrero-Ponce, F. Torrens, H. Le-Thi-Thu, 2013, SAR and QSAR in environmental research.

Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis

F. Torrens, G. Casañola-Martín, S. Barigye, 2017, SAR and QSAR in environmental research.

Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors.

J. Green, Y. Marrero-Ponce, S. Barigye, 2017, Environmental toxicology and pharmacology.

Atom based linear index descriptors in QSAR-machine learning classifiers for the prediction of ubiquitin-proteasome pathway activity

G. Casañola-Martín, H. Le-Thi-Thu, H. Pham-The, 2018, Medicinal Chemistry Research.

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

M. C. Vega, Y. Marrero-Ponce, F. Pérez-Giménez, 2011, European journal of medicinal chemistry.

Binding Mode Knowledge of New Possible Anti-Hypertensive Compounds Designed In Silico Using Neutral Endopeptidase (NEP) as a Target

Karel Mena-Ulecia, Y. Cañizares-Carmenate, J. Castillo-Garit, 2020 .

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

Y. Marrero-Ponce, F. Pérez-Giménez, F. Torrens, 2017 .

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

Y. Marrero-Ponce, F. Torrens, H. Le-Thi-Thu, 2015 .

Atom-Based Quadratic Indices to Predict Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis

Y. Marrero-Ponce, F. Torrens, J. Castillo-Garit, 2009 .

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

E. Castro, Y. Marrero-Ponce, F. Torrens, 2008 .

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

G. Casañola-Martín, H. Le-Thi-Thu, H. Pham-The, 2016, Chemosphere.

A review of QSAR studies to discover new drug-like compounds actives against leishmaniasis and trypanosomiasis.

Y. Marrero-Ponce, F. Torrens, C. Abad, 2012, Current topics in medicinal chemistry.

Chemometric study of antiretroviral activities of HEPT derivatives using Multiple Linear Regression

Y. Cañizares-Carmenate, J. Castillo-Garit, Yoanny Hernández Machado, 2019 .

Tyrosinase enzyme: 1. An overview on a pharmacological target.

Mahmud Tareq Hassan Khan, Y. Marrero-Ponce, F. Torrens, 2014, Current topics in medicinal chemistry.

In silico Antibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

Y. Marrero-Ponce, F. Pérez-Giménez, F. Torrens, 2015 .

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

Francisco Torrens, Yovani Marrero-Ponce, Juan A. Castillo-Garit, 2008 .

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

M. C. Vega, A. Rojas de Arias, Y. Marrero-Ponce, 2015, European journal of medicinal chemistry.

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

Francisco Torrens, M. C. Vega, Miriam Rolon, 2010, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Isolation and characterization of extracellular vesicles in Candida albicans

F. Pérez-Giménez, J. Castillo-Garit, E. V. Gómez, 2020 .

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.

Francisco Torrens, Yovani Marrero-Ponce, Eduardo A Castro, 2005, Bioorganic & medicinal chemistry.

Tomocomd-Cardd, a novel approach for computer-aided ‘ rational’ drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds

Eduardo A. Castro, Yovani Marrero-Ponce, Francisco Torrens, 2004, J. Comput. Aided Mol. Des..

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

Huong Le-Thi-Thu, Hai Pham-The, Stephen J Barigye, 2017, Medicinal chemistry (Shariqah (United Arab Emirates)).

Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree

F. Pérez-Giménez, F. Torrens, S. Barigye, 2021, SAR and QSAR in environmental research.

Evolutionary algorithm-based generation of optimum peptide sequences with dengue virus inhibitory activity.

S. Barigye, Y. Pérez-Castillo, J. M. García de la Vega, 2021, Future medicinal chemistry.

Biosynthetic enzymes of the SARS-CoV-2 as potential targets for the discovery of new antiviral drugs

F. Pérez-Giménez, Y. Cañizares-Carmenate, J. Castillo-Garit, 2021, Nereis. Interdisciplinary Ibero-American Journal of Methods, Modelling and Simulation..

Protein linear indices of the 'macromolecular pseudograph alpha-carbon atom adjacency matrix' in bioinformatics. Part 1: prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor.

Francisco Torrens, Yovani Marrero-Ponce, Eduardo A Castro, 2005, Bioorganic & medicinal chemistry.

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

Francisco Torrens, Hai Pham-The, Facundo Pérez-Giménez, 2019, Current topics in medicinal chemistry.

Undersampling: case studies of flaviviral inhibitory activities

Stephen J. Barigye, Juan A. Castillo-Garit, José Manuel García de la Vega, 2019, Journal of Computer-Aided Molecular Design.

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

Francisco Torrens, Yovani Marrero-Ponce, Ramón García-Domenech, 2007 .

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

Francisco Torrens, Yovani Marrero-Ponce, Ramón García-Domenech, 2008, J. Comput. Chem..

A novel approach to predict aquatic toxicity from molecular structure.

Francisco Torrens, Yovani Marrero-Ponce, Juan A Castillo-Garit, 2008, Chemosphere.

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

Francisco Torrens, Yovani Marrero-Ponce, Juan A Castillo-Garit, 2006, Bioorganic & medicinal chemistry.

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

Yovani Marrero-Ponce, Juan A. Castillo-Garit, Y. Marrero-Ponce, 2005, J. Comput. Aided Mol. Des..

Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS

F. Torrens, Y. Cañizares-Carmenate, J. Castillo-Garit, 2020, SAR and QSAR in environmental research.

Computational approach to the discovery of potential neprilysin inhibitors compounds for cardiovascular diseases treatment

F. Torrens, Y. Cañizares-Carmenate, J. Castillo-Garit, 2020, Medicinal Chemistry Research.

An approach toward the identification of new antileishmaniasic compounds.

Juan Castillo-Garit, Naivi Flores-Balmaseda, Orlando Álvarez, 2017 .

Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches.

G. Casañola-Martín, S. Barigye, B. Rasulev, 2023, Molecular diversity.

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

Francisco Torrens, Julio Madera, Yovani Marrero-Ponce, 2017, Current topics in medicinal chemistry.

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

G. Casañola-Martín, H. Pham-The, K. Diéguez-Santana, 2016, Chemosphere.

Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity.

S. Barigye, P. Zancan, M. Sola-Penna, 2018, ACS combinatorial science.

QSAR Models and Virtual Screening for Discovery of New Analgesic Leads

Y. Marrero-Ponce, G. Casañola-Martín, V. Arán, 2017 .