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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

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

Juan A. Castillo-Garit, +4 more
- 31 Oct 2017 - 
TL;DR: A model that describes the passage of molecules through the blood-brain barrier using classification trees would be a valuable tool in the early stages of drug discovery process of neuropharmaceuticals.
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In Silico Assessment of ADME Properties: Advances in Caco-2 Cell Monolayer Permeability Modeling.

Hai Pham-The, +6 more
- 24 Jan 2019 - 
TL;DR: The recent advances and limitations of current modeling approaches are summed up, some possible solutions to improve the applicability of in silico Caco-2 permeability models for absorption property profiling are revealed, taking into account the above-mentioned issues.
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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.

Karel Diéguez-Santana, +6 more
- 01 Dec 2016 - 
TL;DR: A median-size database of nearly 8000 phenolic compounds extracted from ChEMBL was evaluated with the quantitative-structure toxicity relationship (QSTR) model developed providing some clues (SARs) for identification of ecotoxicological compounds.
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Vanilloid derivatives as tyrosinase inhibitors driven by virtual screening-based QSAR models.

Antonio Rescigno, +6 more
- 01 Mar 2011 - 
TL;DR: The algorithm proposed here could result in a suitable approach for faster and more effective identification of hit and/or lead compounds with tyrosinase inhibitory activity, helping to shorten the long pipeline in the research of novel depigmenting agents to treat skin disorders.
Journal ArticleDOI

Atom- and Bond-Based 2D TOMOCOMD-CARDD Approach and Ligand-Based Virtual Screening for the Drug Discovery of New Tyrosinase Inhibitors

Gerardo M. Casañola-Martin, +5 more
- 17 Nov 2008 - 
TL;DR: Two-dimensional atom- and bond-based TOMOCOMD-CARDD descriptors and linear discriminant analysis (LDA) are used in this report to perform a quantitative structure-activity relationship (QSAR) study of tyrosinase-inhibitory activity, resulting in a novel nucleus base (lead) with antityrosinases activity.