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List of works by Yovani Marrero-Ponce

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 published in June 2005

3D-chiral quadratic indices of the 'molecular pseudograph's atom adjacency matrix' and their application to central chirality codification: classification of ACE inhibitors and prediction of sigma-receptor antagonist activities

scientific article published in October 2004

A Comparative Study of Nonlinear Machine Learning for the "In Silico" Depiction of Tyrosinase Inhibitory Activity from Molecular Structure

scientific article published on 23 May 2011

A Computer-Based Approach to the Rational Discovery of New Trichomonacidal Drugs by Atom-Type Linear Indices

article

A Hooke׳s law-based approach to protein folding rate

scientific article published on 22 September 2014

A linear discrimination analysis based virtual screening of trichomonacidal lead-like compounds: Outcomes of in silico studies supported by experimental results

article

A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell culture

scientific article published on 29 June 2004

A new type of quinoxalinone derivatives affects viability, invasion, and intracellular growth of Toxoplasma gondii tachyzoites in vitro

scientific article published on 18 February 2016

A novel approach to predict aquatic toxicity from molecular structure

scientific article published in July 2008

A novel non-stochastic quadratic fingerprints-based approach for the ‘in silico’ discovery of new antitrypanosomal compounds

scientific article published on 01 November 2005

A physics-based scoring function for protein structural decoys: Dynamic testing on targets of CASP-ROLL

article published in 2014

A rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors

scientific article

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

scientific article published on January 2012

A sequential procedure for rapid and accurate identification of putative trichomonacidal agents.

scientific article

Anabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors

scientific article

Analysis of Proteasome Inhibition Prediction Using Atom-Based Quadratic Indices Enhanced by Machine Learning Classification Techniques

scholarly article by Gerardo Casanola-Martin et al published 31 May 2014 in Letters in drug design & discovery

Anti-Inflammatory Activity and Cheminformatics Analysis of New Poten t 2-Substituted 1-Methyl-5-Nitroindazolinones

scientific article published on 19 January 2018

Antiprotozoan lead discovery by aligning dry and wet screening: prediction, synthesis, and biological assay of novel quinoxalinones.

scientific article

Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids

scientific article

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, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": application to QSPR/QSAR studies of organic compounds

article by Yovani Marrero Ponce et al published 31 December 2004 in Molecules

Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity

article

Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors.

scientific article

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

scientific article published in December 2005

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 published on 26 September 2006

Automatic construction of molecular similarity networks for visual graph mining in chemical space of bioactive peptides: an unsupervised learning approach

scientific article published on 22 October 2020

Biological assay of a novel quinoxalinone with antimalarial efficacy on Plasmodium yoelii yoelii

scientific article published on 22 January 2013

Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors

scientific article published on 28 February 2007

Bond-based 2D quadratic fingerprints in QSAR studies: virtual and in vitro tyrosinase inhibitory activity elucidation

scientific article published on 21 October 2010

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 global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals

article

Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds.

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

Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds

article

Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues.

scientific article published on 7 April 2008

Choquet integral-based fuzzy molecular characterizations: when global definitions are computed from the dependency among atom/bond contributions (LOVIs/LOEIs)

scientific article published on 25 October 2018

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

scientific article published on 25 February 2013

Comparison of combinatorial clustering methods on pharmacological data sets represented by machine learning-selected real molecular descriptors.

scientific article

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

Computational fishing of new DNA methyltransferase inhibitors from natural products

scientific article published on 3 June 2015

Derivatives in discrete mathematics: a novel graph-theoretical invariant for generating new 2/3D molecular descriptors. I. Theory and QSPR application

scientific article

Discovery of Novel Trichomonacidals Using LDA-Driven QSAR Models and Bond-Based Bilinear Indices as Molecular Descriptors

Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: the nitroindazolinone chemotype

scientific article

Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases

scientific article published on 12 May 2014

Distributed and multicore QuBiLS-MIDAS software v2.0: Computing chiral, fuzzy, weighted and truncated geometrical molecular descriptors based on tensor algebra

scientific article published on 14 February 2020

Dragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays.

scientific article published on 23 February 2007

Drug repositioning for novel antitrichomonas from known antiprotozoan drugs using hierarchical screening

scientific article published on 28 March 2018

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

Dunn's index for cluster tendency assessment of pharmacological data sets

scientific article

Enhancing Acute Oral Toxicity Predictions by using Consensus Modeling and Algebraic Form-Based 0D-to-2D Molecular Encodes

scientific article published on 17 May 2019

Ensemble Models Based on QuBiLS-MAS Features and Shallow Learning for the Prediction of Drug-Induced Liver Toxicity: Improving Deep Learning and Traditional Approaches

scientific article published on 14 May 2020

Estimation of ADME Properties in Drug Discovery: Predicting Caco-2 Cell Permeability Using Atom-Based Stochastic and Non-Stochastic Linear Indices

scientific article

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

Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications

scientific article published on 16 October 2012

Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets

scientific article (publication date: 2016)

Experimental Determination of the Electronic Polarizability of Quinoline and Isoquinoline in Solution by Three New Strategies

Experimental and Theoretical Determination of the Limiting Partial Molar Volume of Indole in CCl4, Tetrahydrofuran and Acetonitrile at 293.15 K: A Comparative Study with Benzimidazole and Benzothiophene

article by Ysaías J. Alvarado et al published February 2010 in Journal of Solution Chemistry

Extended GT-STAF information indices based on Markov approximation models

Fishing Anti-Inflammatories from Known Drugs: In Silico Repurposing, Design, Synthesis and Biological Evaluation of Bisacodyl Analogues

scientific article published on 17 August 2017

GOWAWA Aggregation Operator-based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding

scientific article published on 02 August 2018

Generalized Molecular Descriptors Derived From Event-Based Discrete Derivative.

scientific article

Global stability of protein folding from an empirical free energy function

scientific article

Graph-based data integration from bioactive peptide databases of pharmaceutical interest: toward an organized collection enabling visual network analysis

scientific article published on 01 November 2019

Higher-Order and Mixed Discrete Derivatives such as a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors

scientific article published on 01 January 2019

IMMAN: free software for information theory-based chemometric analysis

scientific article published on 26 January 2015

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

scientific article

In silico fasciolicide activity of three experimental compounds in sheep

scientific article

In silicoAntibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach

article

In vivo genotoxicity and cytotoxicity assessment of a novel quinoxalinone with trichomonacide activity.

scientific article published on 10 October 2012

Integration of ligand and structure-based virtual screening for identification of leading anabolic steroids.

scientific article published on 18 July 2013

LEGO-based generalized set of two linear algebraic 3D bio-macro-molecular descriptors: Theory and validation by QSARs

scientific article published on 04 October 2019

Ligand-based computer-aided discovery of tyrosinase inhibitors. Applications of the TOMOCOMD-CARDD method to the elucidation of new compounds

scientific article published on January 2010

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

scientific article published on 5 May 2011

Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps

scientific article

Linear indices of the "molecular pseudograph's atom adjacency matrix": definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors

scientific article published in November 2004

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

MuLiMs-MCoMPAs: A Novel Multiplatform Framework to Compute Tensor Algebra-Based Three-Dimensional Protein Descriptors

scientific article published on 30 October 2019

Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps.

scientific article published on 28 November 2014

Multi-output Model with Box-Jenkins Operators of Quadratic Indices for Prediction of Malaria and Cancer Inhibitors Targeting Ubiquitin- Proteasome Pathway (UPP) Proteins.

scientific article

Multi-output model with Box-Jenkins operators of linear indices to predict multi-target inhibitors of ubiquitin-proteasome pathway

scientific article published on 10 March 2015

N-Linear Algebraic Maps for Chemical Structure Codification: A Suitable Generalization for Atom-pair Approaches?

article

New antitrichomonal drug-like chemicals selected by bond (edge)-based TOMOCOMD-CARDD descriptors

scientific article published on 27 August 2008

New ligand-based approach for the discovery of antitrypanosomal compounds

article

New tyrosinase inhibitors selected by atomic linear indices-based classification models

scientific article published on 3 November 2005

Non-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': application to 'in silico' studies for the rational discovery of new antimalarial compounds

scientific article published in February 2005

Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: a novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents

scientific article published on 4 November 2005

Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds.

scientific article

Novel "extended sequons" of human N-glycosylation sites improve the precision of qualitative predictions: an alignment-free study of pattern recognition using ProtDCal protein features

scientific article published on 28 November 2016

Novel 2D TOMOCOMD-CARDD molecular descriptors: atom-based stochastic and non-stochastic bilinear indices and their QSPR applications

article

Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes.

scientific article published on 3 April 2015

Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database.

scientific article published on 3 September 2010

Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications

article

Nucleotide's bilinear indices: novel bio-macromolecular descriptors for bioinformatics studies of nucleic acids. I. Prediction of paromomycin's affinity constant with HIV-1 Psi-RNA packaging region

scientific article published on 9 March 2009

Optimum Search Strategies or Novel 3D Molecular Descriptors: is there a Stalemate?

article

Orthotropic Piezoelectricity in 2D Nanocellulose

scientific article

Overlap and diversity in antimicrobial peptide databases: compiling a non-redundant set of sequences.

scientific article published on 29 March 2015

Physico-Chemical and Structural Interpretation of Discrete Derivative Indices on N-Tuples Atoms

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

article

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

scientific article published on 13 October 2017

Prediction of tyrosinase inhibition activity using atom-based bilinear indices.

scientific article published in April 2007

ProtDCal: A program to compute general-purpose-numerical descriptors for sequences and 3D-structures of proteins

scientific article

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

Protein quadratic indices of the "macromolecular pseudograph's alpha-carbon atom adjacency matrix". 1. Prediction of Arc repressor alanine-mutant's stability.

scientific article published on 31 December 2004

QSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study

article published in 2010

QSAR-Based CMs and TOMOCOMD-CARD Approach for the Discovery of New Tyrosinase Inhibitor Chemicals

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

scientific article published on 7 June 2017

QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps

scientific article

QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents.

scientific article

Quadratic indices of the ‘molecular pseudograph's atom adjacency matrix’ and their stochastic forms: a novel approach for virtual screening and in silico discovery of new lead paramphistomicide drugs-like compounds

scholarly article by Yovani Marrero-Ponce et al published March 2005 in Computational and Theoretical Chemistry

Quantitative Structure–Activity Relationship of the 4,5α-Dihydrotestosterone Steroid Family

Relational Agreement Measures for Similarity Searching of Cheminformatic Data Sets

scientific article

Relations frequency hypermatrices in mutual, conditional, and joint entropy-based information indices

Shannon's, mutual, conditional and joint entropy information indices: generalization of global indices defined from local vertex invariants

scientific article published in June 2013

Smoothed Spherical Truncation based on Fuzzy Membership Functions: Application to the Molecular Encoding

scientific article published on 24 October 2019

Solubility of Thiophene-, Furan- and Pyrrole-2-Carboxaldehyde Phenylhydrazone Derivatives in 2.82 mol⋅L−1 Aqueous DMSO at 298.15 K, Inhibition of Lymphoproliferation and Tubulin Polymerization: A Study Based on the Scaled Particle Theory

State of the Art Review and Report of New Tool for Drug Discovery.

scientific article

Structural and Physicochemical Interpretation of GT-STAF Information Theory-Based Indices

Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug

article

TOMOCOMD-CAMPS and protein bilinear indices--novel bio-macromolecular descriptors for protein research: I. Predicting protein stability effects of a complete set of alanine substitutions in the Arc repressor

scientific article published on 25 June 2010

TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices.

scientific article published on 2 November 2006

Tensor Algebra-based Geometrical (3D) Biomacro-Molecular Descriptors for Protein Research: Theory, Applications and Comparison with other Methods

scientific article published on 06 August 2019

Thermodynamics of Solution, Interaction with Calf Thymus DNA and Anticancer Activity of Phenylhydrazone Derivatives

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

Total and Local Quadratic Indices of the Molecular Pseudograph’s Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds.

scientific article published on 15 August 2003

Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications

scientific article published in December 2004

Towards Better BBB Passage Prediction Using an Extensive and Curated Data Set.

scientific article

Trends in information theory-based chemical structure codification

scientific article published on 05 April 2014

Tyrosinase enzyme: 1. An overview on a pharmacological target

scientific article published on January 2014

Vanilloid Derivatives as Tyrosinase Inhibitors Driven by Virtual Screening‐Based QSAR Models ⬇️

scientific article published on December 1, 2010

When global and local molecular descriptors are more than the sum of its parts: Simple, But Not Simpler?

scientific article published on 28 October 2019

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