List of works - Juan A Castillo-Garit

3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification

article published in 2008

3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification

scientific article

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

scientific article

A novel approach to predict aquatic toxicity from molecular structure

scientific article published in July 2008

A review of QSAR studies to discover new drug-like compounds actives against leishmaniasis and trypanosomiasis

scientific article published on January 2012

An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking

Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic

scientific article published in February 2005

Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set.

scientific article

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

article

Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification

scientific article

Bond-based 3D-chiral linear indices: theory and QSAR applications to central chirality codification

scientific article

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

scientific article

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

scientific article published on 10 January 2010

Comparative study to predict toxic modes of action of phenols from molecular structures.

scientific article published on 25 February 2013

Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis

scientific article published on 23 October 2009

Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity

scientific article published on 3 January 2018

Dry selection and wet evaluation for the rational discovery of new anthelmintics

Estimation of ADME properties in drug discovery: predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices

scientific article published on May 2008

Identification in silico and in vitro of novel trypanosomicidal drug-like compounds

scientific article

In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

article

Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry.

scientific article published on 11 December 2017

Ligand-based discovery of novel trypanosomicidal drug-like compounds: in silico identification and experimental support.

scientific article published on 5 May 2011

Linear indices of the 'macromolecular graph's nucleotides adjacency matrix' as a promising approach for bioinformatics studies. Part 1: prediction of paromomycin's affinity constant with HIV-1 psi-RNA packaging region

scientific article published in May 2005

Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis.

scientific article published in September 2017

Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design I: discovery of anticancer compounds.

scientific article

Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs.

scientific article published on 27 July 2006

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

scientific article

Prediction of Caco-2 Cell Permeability Using Bilinear Indices and Multiple Linear Regression

article

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

scientific article published on 23 September 2016

Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors.

scientific article published on 13 October 2017

Protein linear indices of the 'macromolecular pseudograph alpha-carbon atom adjacency matrix' in bioinformatics. Part 1: prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor

scientific article published in April 2005

Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS

scientific article published on 07 September 2020

Tomocomd-Cardd, a novel approach for computer-aided ? rational? drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds

scientific article published on 01 October 2004

List of works by Juan A Castillo-Garit

3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification

3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification

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

A novel approach to predict aquatic toxicity from molecular structure

A review of QSAR studies to discover new drug-like compounds actives against leishmaniasis and trypanosomiasis

An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking

Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic

Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set.

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

Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification

Bond-based 3D-chiral linear indices: theory and QSAR applications to central chirality codification

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

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

Comparative study to predict toxic modes of action of phenols from molecular structures.

Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis

Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity

Dry selection and wet evaluation for the rational discovery of new anthelmintics

Estimation of ADME properties in drug discovery: predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices

Identification in silico and in vitro of novel trypanosomicidal drug-like compounds

In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry.

Ligand-based discovery of novel trypanosomicidal drug-like compounds: in silico identification and experimental support.

Linear indices of the 'macromolecular graph's nucleotides adjacency matrix' as a promising approach for bioinformatics studies. Part 1: prediction of paromomycin's affinity constant with HIV-1 psi-RNA packaging region

Machine learning-based models to predict modes of toxic action of phenols to Tetrahymena pyriformis.

Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design I: discovery of anticancer compounds.

Predicting antitrichomonal activity: a computational screening using atom-based bilinear indices and experimental proofs.

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

Prediction of Caco-2 Cell Permeability Using Bilinear Indices and Multiple Linear Regression

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

Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors.

Protein linear indices of the 'macromolecular pseudograph alpha-carbon atom adjacency matrix' in bioinformatics. Part 1: prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor

Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS

Tomocomd-Cardd, a novel approach for computer-aided ? rational? drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds