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Juan Alberto Castillo Garit

Academico/ Profesor Titular

Universidad Tecnológica Metroplitana

Santiago de Chile, Chile

Modelación Molecular y Diseño de Fármacos, Quimio-informática, Desarrollo de modelos computacionales empleando Inteligencia artificial y/o Machine learning, Predicciones ecotoxicológicas

Quimico-Farmaceutico, Universidad Central ¨Marta Abreu¨de Las Villas, Cuba. Cuba, 2008

Academico/Profesor Titular Full Time

Universidad de Ciencias Médicas de Villa Clara

Santa Clara, Cuba

2021 - 2023
Academico/Profesor Asociado Full Time

Universidad de Ciencias Médicas de Villa Clara

Santa Clara, Cuba

2016 - 2021
Academico/Profesor Asociado Full Time

Universidad Central Marta Abreu de las Villas

Quimica-Farmacia

Santa Clara, Chile

2008 - 2015
Academico/Profesor Asistente Full Time

Universidad Central Marta Abreu de las Villas

Quimica-Farmacia

Santa Clara, Chile

2003 - 2008
Academico/Profesor Titular Full Time

Universidad Tecnológica Metropolitana

Instituto Universitario de Investigación y Desarrollo Tecnológic

Santiago, Chile

2023 - A la fecha

Adiestrado Full Time

Banco de Sangre Provincial de Villa Clara

Santa Clara, Cuba

2001 - 2003
Academico/Profesor Asistente Full Time

Universidad Central Marta Abreu de las Villas

Santa Clara, Chile

2003 - 2008
Academico/Profesor Asociado Full Time

Universidad Central Marta Abreu de las Villas

Santa Clara, Chile

2008 - 2015
Academico/Profesor Asociado Full Time

Universidad de Ciencias Médicas de Villa Clara

Santa Clara, Chile

2016 - 2021
Academico/Profesor Titular Full Time

Universidad de Ciencias Médicas de Villa Clara

Santa Clara, Cuba

2021 - 2023
Academico/Profesor Titular Full Time

Universidad Tecnológica Metropolitana

Santiago, Chile

2023 - A la fecha


Exploring blood-brain barrier passage using atomic weighted vector and machine learning Martinez-Lopez, Yoan; Phoobane, Paulina; Jauriga, Yanaima; Castillo-Garit, Juan A.; Rodriguez-Gonzalez, Ansel Y.; Martinez-Santiago, Oscar; Barigye, Stephen J.; Madera, Julio; Rodriguez-Maya, Noel Enrique; Duchowicz, Pablo Article ISI JOURNAL OF MOLECULAR MODELING (2024)
Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches Martinez-Lopez, Yoan; Castillo-Garit, Juan A.; Casanola-Martin, Gerardo M.; Rasulev, Bakhtiyor; Rodriguez-Gonzalez, Ansel Y.; Martinez-Santiago, Oscar; Barigye, Stephen J. Article ISI MOLECULAR DIVERSITY (2024)
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors Canizares-Carmenate, Y.; Perera-Sardina, Y.; Marrero-Ponce, Y; Diaz-Amador, R.; Torrens, F; Castillo-Garit, J. A. Article ISI SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2024)
Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer's disease treatment Canizares-Carmenate, Y.; Nam, N-H; Diaz-Amador, R.; Thuan, N. T.; Dung, P. T. P.; Torrens, F; Pham-The, H.; Perez-Gimenez, F.; Castillo-Garit, J. A. Article ISI SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2022)
Virtual screening of flavonoids from <i>Jatropha gossypiifolia</i> L. as potential drugs for diabetic complications Canizares-Carmenate, Yudith; Diaz-Amador, Roberto; Mayra Gonzalez-Bedia, Mirtha; Nhat, Tan Tran Quang; Torrens, Francisco; Alberto Castillo-Garit, Juan Article ISI TRADITIONAL MEDICINE RESEARCH (2022)
Computational identification of chemical compounds with potential anti-Chagas activity using a classification tree Castillo-Garit, J. A.; Barigye, S. J.; Pham-The, H.; Perez-Donate, V.; Torrens, F; Perez-Gimenez, F. Article ISI SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2021)
Computational Modeling of Aldose Reductase Inhibitory Activity of Flavonoids Derivatives for Diabetic Complications Treatment Diaz-Amador, Roberto; Canizares-Carmenate, Yudith; Taboada-Crispi, Alberto; Castillo-Garit, Juan A. Article ISI LETTERS IN DRUG DESIGN & DISCOVERY (2021)
Evolutionary algorithm-based generation of optimum peptide sequences with dengue virus inhibitory activity Barigye, Stephen J.; Garcia de la Vega, Jose M.; Perez-Castillo, Yunierkis; Castillo-Garit, Juan A. Article ISI FUTURE MEDICINAL CHEMISTRY (2021)
Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases Canizares-Carmenate, Yudith; Perera-Sardina, Yunier; Torrens, Francisco; Castillo-Garit, Juan A. Article ISI MOLECULAR DIVERSITY (2021)
Computational approach to the discovery of potential neprilysin inhibitors compounds for cardiovascular diseases treatment Canizares-Carmenate, Yudith; Alcantara Cardenas, Adriana; Roche Llerena, Viviana; Torrens, Francisco; Castillo-Garit, Juan A. Article ISI MEDICINAL CHEMISTRY RESEARCH (2020)
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS Canizares-Carmenate, Y.; Campos Delgado, L. E.; Torrens, F; Castillo-Garit, J. A. Article ISI SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2020)
Undersampling: case studies of flaviviral inhibitory activities Barigye, Stephen J.; Garcia de la Vega, Jose Manuel; Castillo-Garit, Juan A. Article ISI JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2019)
Atom based linear index descriptors in QSAR-machine learning classifiers for the prediction of ubiquitin-proteasome pathway activity Casanola-Martin, Gerardo M.; Hai Pham-The; Castillo-Garit, Juan A.; Huong Le-Thi-Thu Article ISI MEDICINAL CHEMISTRY RESEARCH (2018)
Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity Barigye, Stephen J.; Freitas, Matheus P.; Ausina, Priscila; Zancan, Patricia; Sola-Penna, Mauro; Castillo-Garit, Juan A. Article ISI ACS COMBINATORIAL SCIENCE (2018)
<i>Dry</i> selection and <i>wet</i> evaluation for the <i>rational</i> discovery of new anthelmintics Marrero-Ponce, Yovani; Gonzalez Castaneda, Yeniel; Vivas-Reyes, Ricardo; Maximo Vergara, Fredy; Aran, Vicente J.; Castillo-Garit, Juan A.; Perez-Gimenez, Facundo; Torrens, Francisco; Huong Le-Thi-Thu; Hai Pham-The; et al. Article ISI MOLECULAR PHYSICS (2017)
A Simple Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Classification Trees Castillo-Garit, Juan A.; Casanola-Martin, Gerardo M.; Huong Le-Thi-Thu; Hai Pham-The; Barigye, Stephen J. Article ISI MEDICINAL CHEMISTRY (2017)
Machine learning-based models to predict modes of toxic action of phenols to <i>Tetrahymena pyriformis</i> Castillo-Garit, J. A.; Casanola-Martin, G. M.; Barigye, S. J.; Pham-The, H.; Torrens, F; Torreblanca, A. Article ISI SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2017)
Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors Martinez-Lopez, Yoan; Barigye, Stephen J.; Martinez-Santiago, Oscar; Marrero-Ponce, Yovani; Green, James; Castillo-Garit, Juan A. Article ISI ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY (2017)
An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking Canizares-Carmenate, Y.; Torrens, F; Castillo-Garit, JA Article SCOPUS ARABIAN JOURNAL OF CHEMISTRY (2016)
Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for <i>Tetrahymena pyriformis</i> contaminant identification in a median-size database Dieguez-Santana, Karel; Hai Pham-The; Villegas-Aguilar, Pedro J.; Huong Le-Thi-Thu; Castillo-Garit, Juan A.; Casanola-Martin, Gerardo M. Article ISI CHEMOSPHERE (2016)
Prediction of Caco-2 Cell Permeability Using Bilinear Indices and Multiple Linear Regression Huong Le-Thi-Thu; Canizares-Carmenate, Yudith; Marrero-Ponce, Yovani; Torrens, Francisco; Castillo-Garit, Juan A. Article ISI LETTERS IN DRUG DESIGN & DISCOVERY (2016)
<i>In silico</i> Antibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach Castillo-Garit, Juan A.; Marrero-Ponce, Yovani; Barigye, Stephen J.; Medina-Marrero, Ricardo; Bernal, Milagros G.; de la Vega, Jose M. G.; Torrens, Francisco; Aran, Vicente J.; Perez-Gimenez, Facundo; Garcia-Domenech, Ramon; et al. Article ISI JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2015)
Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening Alberto Castillo-Garit, Juan; del Toro-Cortes, Oremia; Vega, Maria C.; Rolon, Miriam; Rojas de Arias, Antonieta; Casanola-Martin, Gerardo M.; Escario, Jose A.; Gomez-Barrio, Alicia; Marrero-Ponce, Yovani; Torrens, Francisco; et al. Article ISI EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2015)
Analysis of Proteasome Inhibition Prediction Using Atom-Based Quadratic Indices Enhanced by Machine Learning Classification Techniques Casanola-Martin, Gerardo M.; Huong Le-Thi-Thu; Marrero-Ponce, Yovani; Castillo-Garit, Juan A.; Torrens, Francisco; Perez-Gimenez, Facundo; Abad, Concepcion Article ISI LETTERS IN DRUG DESIGN & DISCOVERY (2014)
Comparative study to predict toxic modes of action of phenols from molecular structures Brito-Sanchez, Y.; Castillo-Garit, J. A.; Le-Thi-Thu, H.; Gonzalez-Madariaga, Y.; Torrens, F; Marrero-Ponce, Y; Rodriguez-Borges, J. E. Article ISI SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2013)
Identification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds Castillo-Garit, Juan A.; del Toro-Cortes, Oremia; Kouznetsov, Vladimir V.; Ochoa Puentes, Cristian; Romero Bohorquez, Arnold R.; Vega, Maria C.; Rolon, Miriam; Escario, Jose A.; Gomez-Barrio, Alicia; Marrero-Ponce, Yovani; et al. Article ISI CHEMICAL BIOLOGY & DRUG DESIGN (2012)
Ligand-based discovery of novel trypanosomicidal drug-like compounds: <i>In silico</i> identification and experimental support Alberto Castillo-Garit, Juan; Celeste Vega, Maria; Rolon, Miriam; Marrero-Ponce, Yovani; Gomez-Barrio, Alicia; Escario, Jose A.; Alvarez Bello, Alfredo; Montero, Alina; Torrens, Francisco; Perez-Gimenez, Facundo; et al. Article ISI EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2011)
Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules Marrero-Ponce, Yovani; Martinez-Albelo, Eugenio R.; Casanola-Martin, Gerardo M.; Castillo-Garit, Juan A.; Echeveria-Diaz, Yunaimy; Romero Zaldivar, Vicente; Tygat, Jan; Rodriguez Borges, Jose E.; Garcia-Domenech, Ramon; Torrens, Francisco; et al. Article ISI MOLECULAR DIVERSITY (2010)
Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis Alberto Castillo-Garit, Juan; Vega, Maria C.; Rolon, Miriam; Marrero-Ponce, Yovani; Kouznetsov, Vladimir V.; Amado Torres, Diego Fernando; Gomez-Barrio, Alicia; Alvarez Bello, Alfredo; Montero, Alina; Torrens, Francisco; et al. Article ISI EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES (2010)
Applications of Bond-Based 3D-Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification Castillo-Garit, Juan A.; Marrero-Ponce, Yovani; Torrens, Francisco; Garcia-Domenech, Ramon; Rodriguez-Borges, J. Enrique Article ISI QSAR & COMBINATORIAL SCIENCE (2009)
A novel approach to predict aquatic toxicity from molecular structure Castillo-Garit, Juan A.; Marrero-Ponce, Yovani; Escobar, Jeanette; Torrens, Francisco; Rotondo, Richard Article ISI CHEMOSPHERE (2008)
Atom-based non-stochastic and stochastic bilinear indices:: Application to QSPR/QSAR studies of organic compounds Castillo-Garit, Juan A.; Martinez-Santiago, Oscar; Marrero-Ponce, Yovani; Casanola-Martin, Gerardo M.; Torrens, Francisco Article ISI CHEMICAL PHYSICS LETTERS (2008)
Estimation of ADME properties in drug discovery:: Predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices Castillo-Garit, Juan A.; Marrero-Ponce, Yovani; Torrens, Francisco; Garcia-Domenech, Ramon Article ISI JOURNAL OF PHARMACEUTICAL SCIENCES (2008)
Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification Castillo-Garit, Juan A.; Marrero-Ponce, Yovani; Torrens, Francisco; Rotondo, Richard Article ISI JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2007)
Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulin binding affinity of the 31 benchmark steroids data set Castillo-Garit, JA; Marrero-Ponce, Y; Torrens, F Article ISI BIOORGANIC & MEDICINAL CHEMISTRY (2006)
3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification Marrero-Ponce, Y; Castillo-Garit, JA Article ISI JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2005)
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 Marrero-Ponce, Y; Castillo-Garit, JA; Olazabal, E; Serrano, HS; Morales, A; Castañedo, N; Ibarra-Velarde, F; Huesca-Guillen, A; Sánchez, AM; Torrens, F; et al. Article ISI BIOORGANIC & MEDICINAL CHEMISTRY (2005)
Linear indices of the 'macromolecular graph's nucleotides adjacency matrix as a promising approach or bioinformatics studies.: Part 1:: Prediction of paromomycin's affinity constant with HIV-1 ψ-RNA packaging region Ponce, YM; Garit, JAC; Nodarse, D Article ISI BIOORGANIC & MEDICINAL CHEMISTRY (2005)
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 Marrero-Ponce, Y; Medina-Marrero, R; Castillo-Garit, JA; Romero-Zaldivar, V; Torrens, F; Castro, EA Article ISI BIOORGANIC & MEDICINAL CHEMISTRY (2005)
<i>TOMOCOMD-CARDD</i>, 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 Marrero-Ponce, Y; Castillo-Garit, JA; Olazabal, E; Serrano, HS; Morales, A; Castañedo, N; Ibarra-Velarde, F; Huesca-Guillen, A; Jorge, E; del Valle, A; et al. Article ISI JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2004)
Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds Ponce, YM; Garit, JAC; Torrens, F; Zaldivar, VR; Castro, EA Article ISI MOLECULES (2004)
Markovian chemicals 'in silico' design (MARCH-INSIDE), a promising approach for computer-aided molecular design I:: discovery of anticancer compounds Gonzáles-Díaz, H; Gia, O; Uriarte, E; Hernádez, I; Ramos, R; Chaviano, M; Seijo, S; Castillo, JA; Morales, L; Santana, L; et al. Article ISI JOURNAL OF MOLECULAR MODELING (2003)


A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds Castillo-Garit, Juan A.; Canizares-Carmenate, Yudith; Pham-The, Hai; Perez-Donate, Virginia; Torrens, Francisco; Perez-Gimenez, Facundo Review ISI CURRENT TOPICS IN MEDICINAL CHEMISTRY (2023)
<i>In Silico</i> Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling Hai Pham-The; Cabrera-Perez, Miguel A.; Nguyen-Hai Nam; Castillo-Garit, Juan A.; Rasulev, Bakhtiyor; Huong Le-Thi-Thu; Casanola-Martin, Gerardo M. Review ISI CURRENT TOPICS IN MEDICINAL CHEMISTRY (2018)
Computational Identification of Chemical Compounds with Potential Activity against <i>Leishmania amazonensis</i> using Nonlinear Machine Learning Techniques Alberto Castillo-Garit, Juan; Flores-Balmaseda, Naivi; Alvarez, Orlando; Hai Pham-The; Perez-Donate, Virginia; Torrens, Francisco; Perez-Gimenez, Facundo Review ISI CURRENT TOPICS IN MEDICINAL CHEMISTRY (2018)
Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry Hai Pham-The; Nguyen-Hai Nam; Doan-Viet Nga; Dang Thanh Hai; Dieguez-Santana, Karel; Marrero-Ponce, Yovani; Castillo-Garit, Juan A.; Casanola-Martin, Gerardo M.; Huong Le-Thi-Thu Review ISI CURRENT TOPICS IN MEDICINAL CHEMISTRY (2017)
State of the Art Review and Report of New Tool for Drug Discovery Martinez-Lopez, Yoan; Caballero, Yaile; Barigye, Stephen J.; Marrero-Ponce, Yovani; Millan-Cabrera, Reisel; Madera, Julio; Torrens, Francisco; Castillo-Garit, Juan A. Review ISI CURRENT TOPICS IN MEDICINAL CHEMISTRY (2017)
Prediction of Aquatic Toxicity of Benzene Derivatives to <i>Tetrahymena pyriformis</i> According to OECD Principles Castillo-Garit, Juan A.; Abad, Concepcion; Casanola-Martin, Gerardo M.; Jones Barigye, Stephen; Torrens, Francisco; Torreblanca, Amparo Review ISI CURRENT PHARMACEUTICAL DESIGN (2016)
Tyrosinase Enzyme: 1. An Overview on a Pharmacological Target Casanola-Martin, Gerardo M.; Huong Le-Thi-Thu; Marrero-Ponce, Yovani; Castillo-Garit, Juan A.; Torrens, Francisco; Rescigno, Antonio; Abad, Concepcion; Khan, Mahmud Tareq Hassan Review ISI CURRENT TOPICS IN MEDICINAL CHEMISTRY (2014)
3D-chiral (2.5) atom-based <i>TOMOCOMD-CARDD</i> descriptors:: theory and QSAR applications to central chirality codification Marrero-Ponce, Yovani; Castillo-Garit, Juan Alberto; Castro, Eduardo A.; Torrens, Francisco; Rotondo, Richard Review ISI JOURNAL OF MATHEMATICAL CHEMISTRY (2008)
Bond-Based 3D-Chiral Linear Indices: Theory and QSAR Applications to Central Chirality Codification Castillo-Garit, Juan A.; Marrero-Ponce, Yovani; Torrens, Francisco; Garcia-Domenech, Ramon; Romero-Zaldivar, Vicente Review ISI JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Predicting antitrichomonal activity:: A computational screening using atom-based bilinear indices and experimental proofs Marrero-Ponce, Yovani; Meneses-Marcel, Alfredo; Castillo-Garit, Juan A.; Machado-Tugores, Yanetsy; Escarioe, Jose Antonio; Gomez Barrio, Alicia; Montero Pereira, David; Jose Nogal-Ruiz, Juan; Aran, Vicente J.; Martinez-Fernandez, Antonio R.; et al. Review ISI BIOORGANIC & MEDICINAL CHEMISTRY (2006)