G
Gerardo M. Casañola-Martin
Researcher at Carleton University
Publications - 56
Citations - 822
Gerardo M. Casañola-Martin is an academic researcher from Carleton University. The author has contributed to research in topics: Quantitative structure–activity relationship & Virtual screening. The author has an hindex of 18, co-authored 49 publications receiving 693 citations. Previous affiliations of Gerardo M. Casañola-Martin include Hanoi University & University of Ciego de Ávila.
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Journal ArticleDOI
Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis.
Juan A. Castillo-Garit,Gerardo M. Casañola-Martin,Stephen J. Barigye,Hai Pham-The,Francisco Torrens,A. Torreblanca +5 more
TL;DR: Several QSAR models for the prediction of MOA of 221 phenols to the ciliated protozoan Tetrahymena pyriformis, using Chemistry Development Kit descriptors are reported, and the improvement was significant.
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Carbon Nanotubes' Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra.
Michael González-Durruthy,José Maria Monserrat,Bakhtiyor Rasulev,Gerardo M. Casañola-Martin,José María Barreiro Sorrivas,Sergio Paraiso-Medina,Victor Maojo,Humberto González-Díaz,Humberto González-Díaz,Alejandro Pazos,Cristian R. Munteanu +10 more
TL;DR: The experimental measures of Jm showed that no tested CNT family can inhibit the oxygen consumption profiles of mitochondria, and the capability of encoding CNT information into spectral moments of the Raman star graph transform with a potential applicability as predictive tools in nanotechnology and material risk assessments.
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Exploring different strategies for imbalanced ADME data problem: case study on Caco-2 permeability modeling.
Hai Pham-The,Gerardo M. Casañola-Martin,Teresa María Garrigues,Marival Bermejo,Isabel González-Álvarez,Nam Nguyen-Hai,Miguel Ángel Cabrera-Pérez,Miguel Ángel Cabrera-Pérez,Huong Le-Thi-Thu +8 more
TL;DR: This study provides a comparison of numerous rebalancing strategies and displays the effectiveness of oversampling methods to deal with imbalanced permeability data problems.
Journal ArticleDOI
Prediction of Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis According to OECD Principles.
Juan A. Castillo-Garit,Concepción Abad,Gerardo M. Casañola-Martin,Stephen J. Barigye,Francisco Torrens,Amparo Torreblanca +5 more
TL;DR: In this article, the atom-based quadratic indices are used to obtain quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity over the protozoan T. pyriformis.
Journal ArticleDOI
A Comparative Study of Nonlinear Machine Learning for the "In Silico" Depiction of Tyrosinase Inhibitory Activity from Molecular Structure
Huong Le-Thi-Thu,Yovani Marrero-Ponce,Gerardo M. Casañola-Martin,Gladys Casas Cardoso,Maria del Carmen Chávez,María M. García,Carlos Morell,Francisco Torrens,Concepción Abad +8 more
TL;DR: The obtained results suggest that the ML‐based models could help to improve the virtual screening procedures and the confluence of these different techniques can increase the practicality of data mining procedures of chemical databases for the discovery of novel TIs as possible depigmenting agents.