Gerardo M. Casañola-Martin
Gerardo M. Casañola-Martin
Department of Coating and Polymer Materials, North Dakota State University, Fargo, ND, United States
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TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices
GM Casañola-Martín, Y Marrero-Ponce, MTH Khan, A Ather, S Sultan, ...
Bioorganic & medicinal chemistry 15 (3), 1483-1503, 2007
Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays
GM Casañola-Martín, Y Marrero-Ponce, MTH Khan, A Ather, KM Khan, ...
European journal of medicinal chemistry 42 (11-12), 1370-1381, 2007
Prediction of tyrosinase inhibition activity using atom‐based bilinear indices
Y Marrero‐Ponce, MTH Khan, GM Casañola Martín, A Ather, ...
ChemMedChem: Chemistry Enabling Drug Discovery 2 (4), 449-478, 2007
Ligand-based computer-aided discovery of tyrosinase inhibitors. Applications of the TOMOCOMD-CARDD method to the elucidation of new compounds
Y Marrero-Ponce, G M Casanola-Martin, M Tareq Hassan Khan, ...
Current pharmaceutical design 16 (24), 2601-2624, 2010
New tyrosinase inhibitors selected by atomic linear indices-based classification models
GM Casañola-Martín, MTH Khan, Y Marrero-Ponce, A Ather, ...
Bioorganic & medicinal chemistry letters 16 (2), 324-330, 2006
Bond‐Based 2D Quadratic Fingerprints in QSAR Studies: Virtual and In vitro Tyrosinase Inhibitory Activity Elucidation
GM Casañola‐Martin, Y Marrero‐Ponce, MTH Khan, SB Khan, F Torrens, ...
Chemical biology & drug design 76 (6), 538-545, 2010
Atom-and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors
GM Casañola-Martín, Y Marrero-Ponce, M Tareq Hassan Khan, F Torrens, ...
Journal of biomolecular screening 13 (10), 1014-1024, 2008
Tyrosinase enzyme: 1. An overview on a pharmacological target
G M Casanola-Martin, H Le-Thi-Thu, Y Marrero-Ponce, J A Castillo-Garit, ...
Current topics in medicinal chemistry 14 (12), 1494-1501, 2014
Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors
Y Marrero-Ponce, MTH Khan, GM Casañola-Martín, A Ather, ...
Journal of Computer-Aided Molecular Design 21 (4), 167-188, 2007
Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
JA Castillo-Garit, O Martinez-Santiago, Y Marrero-Ponce, ...
Chemical Physics Letters 464 (1-3), 107-112, 2008
Vanilloid Derivatives as Tyrosinase Inhibitors Driven by Virtual Screening‐Based QSAR Models
A Rescigno, GM Casañola‐Martin, E Sanjust, P Zucca, Y Marrero‐Ponce
Drug testing and analysis 3 (3), 176-181, 2011
Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database
H Le-Thi-Thu, GM Casañola-Martín, Y Marrero-Ponce, A Rescigno, ...
Molecular diversity 15 (2), 507-520, 2011
Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
Y Marrero-Ponce, ER Martínez-Albelo, GM Casañola-Martín, ...
Molecular diversity 14 (4), 731-753, 2010
Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
JA Castillo-Garit, O del Toro-Cortés, MC Vega, M Rolón, AR de Arias, ...
European journal of medicinal chemistry 96, 238-244, 2015
A comparative study of nonlinear machine learning for the “in silico” depiction of tyrosinase inhibitory activity from molecular structure
H Le‐Thi‐Thu, Y Marrero‐Ponce, GM Casañola‐Martin, GC Cardoso, ...
Molecular informatics 30 (6‐7), 527-537, 2011
A simple method to predict blood-brain barrier permeability of drug-like compounds using classification trees
JA Castillo-Garit, GM Casanola-Martin, H Le-Thi-Thu, SJ Barigye
Medicinal Chemistry 13 (7), 664-669, 2017
QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
R Medina Marrero, Y Marrero-Ponce, SJ Barigye, Y Echeverria Diaz, ...
SAR and QSAR in Environmental Research 26 (11), 943-958, 2015
Prediction of acute toxicity of phenol derivatives using multiple linear regression approach for Tetrahymena pyriformis contaminant identification in a median-size database
K Dieguez-Santana, H Pham-The, PJ Villegas-Aguilar, H Le-Thi-Thu, ...
Chemosphere 165, 434-441, 2016
QSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study
H Le-Thi-Thu, GC Cardoso, GM Casañola-Martin, Y Marrero-Ponce, ...
Chemometrics and Intelligent Laboratory Systems 104 (2), 249-259, 2010
Multi-output model with Box–Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin–proteasome pathway
GM Casañola-Martin, H Le-Thi-Thu, F Pérez-Giménez, Y Marrero-Ponce, ...
Molecular diversity 19 (2), 347-356, 2015
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