Search Results - "Casañola-Martín, Gerardo M." :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

Carbon Nanotubes' Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra

Carbon Nanotubes' Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra

by González-Durruthy, Michael, Monserrat, Jose M, Rasulev, Bakhtiyor, Casañola-Martín, Gerardo M, Barreiro Sorrivas, José María, Paraíso-Medina, Sergio, Maojo, Víctor, González-Díaz, Humberto, Pazos, Alejandro, Munteanu, Cristian R
Published in Nanomaterials (Basel, Switzerland) (11.11.2017)

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Prediction of Tyrosinase Inhibition Activity Using Atom-Based Bilinear Indices

Prediction of Tyrosinase Inhibition Activity Using Atom-Based Bilinear Indices

by Marrero-Ponce, Yovani, Khan, Mahmud Tareq Hassan, Casañola Martín, Gerardo M., Ather, Arjumand, Sultankhodzhaev, Mukhlis N., Torrens, Francisco, Rotondo, Richard
Published in ChemMedChem (16.04.2007)

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

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

by Pham-The, Hai, Cabrera-Pérez, Miguel Á, Nam, Nguyen-Hai, Castillo-Garit, Juan A, Rasulev, Bakhtiyor, Le-Thi-Thu, Huong, Casañola-Martin, Gerardo M
Published in Current topics in medicinal chemistry (01.01.2018)

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Predicting Metabolic Reaction Networks with Perturbation-Theory Machine Learning (PTML) Models

Predicting Metabolic Reaction Networks with Perturbation-Theory Machine Learning (PTML) Models

by Diéguez-Santana, Karel, Casañola-Martin, Gerardo M, Green, James R, Rasulev, Bakhtiyor, González-Díaz, Humberto
Published in Current topics in medicinal chemistry (01.04.2021)

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Machine Learning Study of Metabolic Networks vs ChEMBL Data of Antibacterial Compounds

Machine Learning Study of Metabolic Networks vs ChEMBL Data of Antibacterial Compounds

by Diéguez-Santana, Karel, Casañola-Martin, Gerardo M., Torres, Roldan, Rasulev, Bakhtiyor, Green, James R., González-Díaz, Humbert
Published in Molecular pharmaceutics (04.07.2022)

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Beyond model interpretability using LDA and decision trees for α‐amylase and α‐glucosidase inhibitor classification studies

Beyond model interpretability using LDA and decision trees for α‐amylase and α‐glucosidase inhibitor classification studies

by Diéguez‐Santana, Karel, Rivera‐Borroto, Oscar M., Puris, Amilkar, Pham‐The, Hai, Le‐Thi‐Thu, Huong, Rasulev, Bakhtiyor, Casañola‐Martin, Gerardo M.
Published in Chemical biology & drug design (01.07.2019)

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Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database

Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database

by Le-Thi-Thu, Huong, Casañola-Martín, Gerardo M., Marrero-Ponce, Yovani, Rescigno, Antonio, Saso, Luciano, Parmar, Virinder S., Torrens, Francisco, Abad, Concepción
Published in Molecular diversity (01.05.2011)

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

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

by Castillo-Garit, Juan A, Abad, Concepción, Casañola-Martin, Gerardo M, Barigye, Stephen Jones, Torrens, Francisco, Torreblanca, Amparo
Published in Current pharmaceutical design (01.01.2016)

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Bond‐Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In vitro Tyrosinase Inhibitory Activity Elucidation

Bond‐Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In vitro Tyrosinase Inhibitory Activity Elucidation

by Casañola‐Martin, Gerardo M, Marrero‐Ponce, Yovani, Khan, Mahmud T.H, Khan, Sher B, Torrens, Francisco, Pérez‐Jiménez, Facundo, Rescigno, Antonio, Abad, Concepción
Published in Chemical biology & drug design (01.12.2010)

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

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

by Marrero-Ponce, Yovani, Martínez-Albelo, Eugenio R, Casañola-Martín, Gerardo M, Castillo-Garit, Juan A, Echevería-Díaz, Yunaimy, Zaldivar, Vicente Romero, Tygat, Jan, Borges, José E. Rodriguez, García-Domenech, Ramón, Torrens, Francisco, Pérez-Giménez, Facundo
Published in Molecular diversity (01.11.2010)

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A rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors

A rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors

by Le-Thi-Thu, Huong, Casanola-Martín, Gerardo M, Marrero-Ponce, Yovani, Rescigno, Antonio, Abad, Concepcion, Khan, Mahmud Tareq Hassan
Published in Current topics in medicinal chemistry (01.01.2014)

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Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds

Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds

by Marrero-Ponce, Yovani, Martínez, Eugenio R., Casañola-Martín, Gerardo M., Pérez-Giménez, Facundo, Díaz, Yunaimy Echevería, Garcia-Domenech, Ramon, Rodriguez Brogues, José E.
Published in International journal of quantum chemistry (01.01.2011)

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A Comparative Study of Nonlinear Machine Learning for the "In Silico" Depiction of Tyrosinase Inhibitory Activity from Molecular Structure

A Comparative Study of Nonlinear Machine Learning for the "In Silico" Depiction of Tyrosinase Inhibitory Activity from Molecular Structure

by Le-Thi-Thu, Huong, Marrero-Ponce , Yovani, Casañola-Martin , Gerardo M., Cardoso, Gladys Casas, Chávez, Maria del Carmen, Garcia, María M., Morell, Carlos, Torrens, Francisco, Abad, Concepción
Published in Molecular informatics (01.06.2011)

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

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

by Castillo-Garit, Juan A., Martinez-Santiago, Oscar, Marrero-Ponce, Yovani, Casañola-Martín, Gerardo M., Torrens, Francisco
Published in Chemical physics letters (13.10.2008)

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

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

by Castillo-Garit, Juan Alberto, del Toro-Cortés, Oremia, Vega, Maria C., Rolón, Miriam, Rojas de Arias, Antonieta, Casañola-Martin, Gerardo M., Escario, José A., Gómez-Barrio, Alicia, Marrero-Ponce, Yovani, Torrens, Francisco, Abad, Concepción
Published in European journal of medicinal chemistry (26.05.2015)

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

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

by Dieguez-Santana, Karel, Pham-The, Hai, Villegas-Aguilar, Pedro J., Le-Thi-Thu, Huong, Castillo-Garit, Juan A., Casañola-Martin, Gerardo M.
Published in Chemosphere (Oxford) (01.12.2016)

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Multi-output model with Box–Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin–proteasome pathway

Multi-output model with Box–Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin–proteasome pathway

by Casañola-Martin, Gerardo M., Le-Thi-Thu, Huong, Pérez-Giménez, Facundo, Marrero-Ponce, Yovani, Merino-Sanjuán, Matilde, Abad, Concepción, González-Díaz, Humberto
Published in Molecular diversity (01.05.2015)

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Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer's Disease

Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer's Disease

by Bao, Le-Quang, Baecker, Daniel, Mai Dung, Do Thi, Phuong Nhung, Nguyen, Thi Thuan, Nguyen, Nguyen, Phuong Linh, Phuong Dung, Phan Thi, Huong, Tran Thi Lan, Rasulev, Bakhtiyor, Casanola-Martin, Gerardo M, Nam, Nguyen-Hai, Pham-The, Hai
Published in Molecules (Basel, Switzerland) (01.04.2023)

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

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

by Casañola-Martin, Gerardo M., Pham-The, Hai, Castillo-Garit, Juan A., Le-Thi-Thu, Huong
Published in Medicinal chemistry research (01.03.2018)

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Multi-output Model with Box-Jenkins Operators of Quadratic Indices for Prediction of Malaria and Cancer Inhibitors Targeting Ubiquitin- Proteasome Pathway (UPP) Proteins

Multi-output Model with Box-Jenkins Operators of Quadratic Indices for Prediction of Malaria and Cancer Inhibitors Targeting Ubiquitin- Proteasome Pathway (UPP) Proteins

by Casañola-Martin, Gerardo M, Le-Thi-Thu, Huong, Pérez-Giménez, Facundo, Marrero-Ponce, Yovani, Merino-Sanjuán, Matilde, Abad, Concepción, González-Díaz, Humberto
Published in Current protein & peptide science (01.05.2016)

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