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Drug Testing and Analysis|December 3, 2010
Vanilloid derivatives as tyrosinase inhibitors driven by virtual screening-based QSAR modelsAntonio Rescigno, Gerardo M Casañola-Martin, Enrico Sanjust, et al.Current Topics in Medicinal Chemistry|April 2, 2021
Predicting Metabolic Reaction Networks with Perturbation-Theory Machine Learning (PTML) ModelsKarel Diéguez-Santana, Gerardo M Casañola-Martin, James R Green, et al.Current Pharmaceutical Design|August 30, 2016
Prediction of Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis According to OECD PrinciplesJuan A Castillo-Garit, Concepción Abad, Gerardo M Casañola-Martin, et al.Molecular Pharmaceutics|June 7, 2022
Machine Learning Study of Metabolic Networks vs ChEMBL Data of Antibacterial CompoundsKarel Diéguez-Santana, Gerardo M Casañola-Martin, Roldan Torres, et al.Chemosphere|September 27, 2016
Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in a median-size databaseKarel Dieguez-Santana, Hai Pham-The, Pedro J Villegas-Aguilar, et al.Chemical Biology & Drug Design|March 26, 2019
Beyond model interpretability using LDA and decision trees for α-amylase and α-glucosidase inhibitor classification studiesKarel Diéguez-Santana, Oscar M Rivera-Borroto, Amilkar Puris, et al.Current Protein & Peptide Science|October 3, 2015
Multi-output Model with Box-Jenkins Operators of Quadratic Indices for Prediction of Malaria and Cancer Inhibitors Targeting Ubiquitin- Proteasome Pathway (UPP) ProteinsGerardo M Casañola-Martin, Huong Le-Thi-Thu, Facundo Pérez-Giménez, et al.Molecular Diversity|March 11, 2015
Multi-output model with Box-Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin-proteasome pathwayGerardo M Casañola-Martin, Huong Le-Thi-Thu, Facundo Pérez-Giménez, et al.Chemical Biology & Drug Design|October 23, 2010
Bond-based 2D quadratic fingerprints in QSAR studies: virtual and in vitro tyrosinase inhibitory activity elucidationGerardo M Casañola-Martin, Yovani Marrero-Ponce, Mahmud T H Khan, et al.Current Topics in Medicinal Chemistry|December 1, 2018
In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability ModelingHai Pham-The, Miguel Á Cabrera-Pérez, Nguyen-Hai Nam, et al.Pageof 2