List of works by Humbert González-Díaz

2D RNA-QSAR: assigning ACC oxidase family membership with stochastic molecular descriptors; isolation and prediction of a sequence from Psidium guajava L.

scientific article published in June 2005

3D MI-DRAGON: new model for the reconstruction of US FDA drug- target network and theoretical-experimental studies of inhibitors of rasagiline derivatives for AChE.

scientific article published in January 2012

3D QSAR Markov model for drug-induced eosinophilia--theoretical prediction and preliminary experimental assay of the antimicrobial drug G1

scientific article published on 01 March 2005

3D entropy and moments prediction of enzyme classes and experimental-theoretic study of peptide fingerprints in Leishmania parasites

scientific article

3D-MEDNEs: an alternative "in silico" technique for chemical research in toxicology. 2. quantitative proteome-toxicity relationships (QPTR) based on mass spectrum spiral entropy.

scientific article published on 8 February 2008

A Multi-Objective Approach for Anti-Osteosarcoma Cancer Agents Discovery through Drug Repurposing

scientific article published on 22 November 2020

A QSAR model for in silico screening of MAO-A inhibitors. Prediction, synthesis, and biological assay of novel coumarins.

scientific article published in February 2006

A QSPR-like model for multilocus genotype networks of Fasciola hepatica in Northwest Spain.

scientific article

A network-QSAR model for prediction of genetic-component biomarkers in human colorectal cancer

scientific article published on 03 August 2009

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 novel approach to determining physicochemical and absorption properties of 6-fluoroquinolone derivatives: experimental assessment.

scientific article published in May 2002

A study of the Immune Epitope Database for some fungi species using network topological indices.

scientific article published on 31 May 2017

A topological sub-structural approach for predicting human intestinal absorption of drugs

scientific article published on 01 November 2004

ANN multiplexing model of drugs effect on macrophages; theoretical and flow cytometry study on the cytotoxicity of the anti-microbial drug G1 in spleen.

scientific article

ANN multiscale model of anti-HIV drugs activity vs AIDS prevalence in the US at county level based on information indices of molecular graphs and social networks

scientific article published on 21 February 2014

ANN-QSAR model for selection of anticancer leads from structurally heterogeneous series of compounds.

scientific article published on 15 December 2006

Alignment-free prediction of a drug-target complex network based on parameters of drug connectivity and protein sequence of receptors.

scientific article published in May 2009

Alignment-free prediction of mycobacterial DNA promoters based on pseudo-folding lattice network or star-graph topological indices.

scientific article

Alignment-free prediction of polygalacturonases with pseudofolding topological indices: experimental isolation from Coffea arabica and prediction of a new sequence.

scientific article

Big Data Challenges Targeting Proteins in GPCR Signaling Pathways; Combining PTML-ChEMBL Models and [35S]GTPγS Binding Assays

scientific article published on 04 November 2019

Bio-AIMS Collection of Chemoinformatics Web Tools based on Molecular Graph Information and Artificial Intelligence Models

scientific article published on 03 August 2015

Biopolymer stochastic moments. I. Modeling human rhinovirus cellular recognition with protein surface electrostatic moments

scientific article published on 01 April 2005

Brain-inspired cheminformatics of drug-target brain interactome, synthesis, and assay of TVP1022 derivatives.

scientific article published on 22 December 2015

Carbon Nanotubes' Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra.

scientific article published on 11 November 2017

Chemoinformatics in metabolomics, from molecular mechanics, dynamics, and docking to complex metabolic networks, part 2

scientific article published on 01 January 2014

Chiral Brønsted Acid-Catalyzed Enantioselective α-Amidoalkylation Reactions: A Joint Experimental and Predictive Study

scientific article published on 23 November 2016

Chromosome Gene Orientation Inversion Networks (GOINs) of Plasmodium Proteome

scientific article published on 16 January 2018

Comparative study of topological indices of macro/supramolecular RNA complex networks.

scientific article

Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

scientific article published on 26 March 2019

Computational Modeling and Experimental Facts of Mixed Self- Assembly Systems.

scientific article

Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices.

scientific article

Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems.

scientific article published in August 2007

Computational ecotoxicology: simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions.

scientific article published on 29 August 2014

Computational prediction of drug-target interactions in medicinal chemistry.

scientific article published in January 2013

Computational tool for risk assessment of nanomaterials: novel QSTR-perturbation model for simultaneous prediction of ecotoxicity and cytotoxicity of uncoated and coated nanoparticles under multiple experimental conditions.

scientific article

Computer-aided nanotoxicology: assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach.

scientific article

Data Analysis in Chemistry and Bio-Medical Sciences.

scientific article published on 14 December 2016

Decrypting Strong and Weak Single-Walled Carbon Nanotubes Interactions with Mitochondrial Voltage-Dependent Anion Channels Using Molecular Docking and Perturbation Theory

scientific article published on 16 October 2017

Designing antibacterial compounds through a topological substructural approach.

scientific article published in March 2004

Diagnosing human anisakiasis: recombinant Ani s 1 and Ani s 7 allergens versus the UniCAP 100 fluorescence enzyme immunoassay.

scientific article

Editorial (Thematic Issue: Chemoinformatics Models for Pharmaceutical Design, Part 1).

scientific article published in January 2016

Editorial (Thematic Issue: Chemoinformatics Models for Pharmaceutical Design, Part 2).

scientific article published in January 2016

Editorial: Chemoinformatics in metabolomics, modeling chemical reactivity and ADMET processes part 1

scientific article published on 01 January 2014

Editorial: Improving Neuropharmacology using Big Data, Machine Learning and Computational Algorithms.

scientific article published in November 2017

Editorial: New Experimental and Computational Tools for Drug Discovery: From Chemistry to Biology. Part-II.

scientific article published in January 2017

Editorial: QSAR/QSPR models as enabling technologies for drug & targets discovery in: medicinal chemistry, microbiology-parasitology, neurosciences, bioinformatics, proteomics and other biomedical sciences

scientific article published on 01 January 2012

Entropy model for multiplex drug-target interaction endpoints of drug immunotoxicity.

scientific article published in January 2013

Enzymes/non-enzymes classification model complexity based on composition, sequence, 3D and topological indices.

scientific article

Experimental Study and ANN Dual-Time Scale Perturbation Model of Electrokinetic Properties of Microbiota

scientific article

Experimental and computational studies of fatty acid distribution networks.

scientific article published on 18 August 2015

Experimental-Computational Study of Carbon Nanotube Effects on Mitochondrial Respiration: In Silico Nano-QSPR Machine Learning Models Based on New Raman Spectra Transform with Markov-Shannon Entropy Invariants.

scientific article published on 17 April 2017

First computational chemistry multi-target model for anti-Alzheimer, anti-parasitic, anti-fungi, and anti-bacterial activity of GSK-3 inhibitors in vitro, in vivo, and in different cellular lines ⬇️

scientific article published on October 8, 2010

Galvez-Markov network transferability indices: review of classic theory and new model for perturbations in metabolic reactions.

scientific article

Gastrointestinal Spatiotemporal mRNA Expression of Ghrelin vs Growth Hormone Receptor and New Growth Yield Machine Learning Model Based on Perturbation Theory

scientific article published on 27 July 2016

Gene Prioritization through Consensus Strategy, Enrichment Methodologies Analysis, and Networking for Osteosarcoma Pathogenesis

scientific article published on 05 February 2020

Gene prioritization, communality analysis, networking and metabolic integrated pathway to better understand breast cancer pathogenesis

scientific article published in Scientific Reports

General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal chemistry.

scientific article published on January 2013

Generalized lattice graphs for 2D-visualization of biological information

scientific article published on 29 July 2009

HP-Lattice QSAR for dynein proteins: experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence.

scientific article

IFPTML mapping of nanoparticle antibacterial activity <i>vs.</i> pathogen metabolic networks

scientific article published on 07 January 2021

LECTINPred: web Server that Uses Complex Networks of Protein Structure for Prediction of Lectins with Potential Use as Cancer Biomarkers or in Parasite Vaccine Design.

scientific article

LIBP-Pred: web server for lipid binding proteins using structural network parameters; PDB mining of human cancer biomarkers and drug targets in parasites and bacteria

scientific article published on 10 January 2012

MIND-BEST: Web server for drugs and target discovery; design, synthesis, and assay of MAO-B inhibitors and theoretical-experimental study of G3PDH protein from Trichomonas gallinae.

scientific article

MISS-Prot: web server for self/non-self discrimination of protein residue networks in parasites; theory and experiments in Fasciola peptides and Anisakis allergens.

scientific article

MMM-QSAR recognition of ribonucleases without alignment: comparison with an HMM model and isolation from Schizosaccharomyces pombe, prediction, and experimental assay of a new sequence

scientific article published on 07 February 2008

Mapping chemical structure-activity information of HAART-drug cocktails over complex networks of AIDS epidemiology and socioeconomic data of U.S. counties.

scientific article published on 24 April 2015

Markov mean properties for cell death-related protein classification

scientific article published on 31 January 2014

Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer aided molecular design II: experimental and theoretical assessment of a novel method for virtual screening of fasciolicides

scientific article published on 01 August 2002

Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design III: 2.5D indices for the discovery of antibacterials.

scientific article

Matrix trace operators: from spectral moments of molecular graphs and complex networks to perturbations in synthetic reactions, micelle nanoparticles, and drug ADME processes.

scientific article published on January 2014

MitoTarget Modeling Using ANN-QSTR Approach Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors

scientific article published on 27 November 2018

Model for high-throughput screening of drug immunotoxicity--study of the anti-microbial G1 over peritoneal macrophages using flow cytometry.

scientific article published on 22 November 2013

Model for high-throughput screening of multitarget drugs in chemical neurosciences: synthesis, assay, and theoretic study of rasagiline carbamates.

scientific article

Model for vaccine design by prediction of B-epitopes of IEDB given perturbations in peptide sequence, in vivo process, experimental techniques, and source or host organisms

scientific article published on 12 January 2014

Modeling Antibacterial Activity with Machine Learning and Fusion of Chemical Structure Information with Microorganism Metabolic Networks

scientific article published on 04 March 2019

Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors.

scientific article

Multi-Target Mining of Alzheimer Disease Proteome with Hansch's QSBR-Perturbation Theory and Experimental-Theoretic Study of New Thiophene Isosters of Rasagiline

scientific article

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-target QPDR classification model for human breast and colon cancer-related proteins using star graph topological indices.

scientific article published on 6 December 2008

Multi-target spectral moment: QSAR for antifungal drugs vs. different fungi species

article

Multi-target spectral moment: QSAR for antiviral drugs vs. different viral species

article

Multioutput Perturbation-Theory Machine Learning (PTML) Model of ChEMBL Data for Antiretroviral Compounds

scientific article published on 30 August 2019

Nanocarriers & drug delivery: rational design and applications

scientific article published on 01 January 2014

Natural/random protein classification models based on star network topological indices.

scientific article

Naïve Bayes QSDR classification based on spiral-graph Shannon entropies for protein biomarkers in human colon cancer.

scientific article published on 30 March 2012

Net-Net Auto Machine Learning (AutoML) Prediction of Complex Ecosystems

scientific article published in Scientific Reports

Network topological indices, drug metabolism, and distribution

scientific article published on 01 May 2010

New Experimental and Computational Tools for Drug Discovery: From Chemistry to Biology. Metabolomics, Pharmacokinetics, and Medicinal Chemistry. Part - IV

scientific article published on 01 January 2018

New Experimental and Computational Tools for Drug Discovery: Medicinal Chemistry, Molecular Docking, and Machine Learning - Part-VI

scientific article published on 01 January 2018

New Experimental and Computational Tools for Drug Discovery: Medicinal Chemistry, Personalized Medicine, Ethical & Legal Issues - Part-V

scientific article published on 01 January 2018

New Markov-Shannon Entropy models to assess connectivity quality in complex networks: from molecular to cellular pathway, Parasite-Host, Neural, Industry, and Legal-Social networks.

scientific article published on 25 October 2011

On the applicability of QSAR for recognition of miRNA bioorganic structures at early stages of organism and cell development: embryo and stem cells.

scientific article published on 2 February 2007

PTML Combinatorial Model of ChEMBL Compounds Assays for Multiple Types of Cancer

scientific article published on 03 October 2018

PTML Model for Proteome Mining of B-Cell Epitopes and Theoretical-Experimental Study of Bm86 Protein Sequences from Colima, Mexico.

scientific article published on 18 September 2017

PTML Model of ChEMBL Compounds Assays for Vitamin Derivatives

scientific article published on 13 February 2020

PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

scientific article published on 04 June 2019

Perturbation Theory-Machine Learning Study of Zeolite Materials Desilication

scientific article published on 07 September 2018

Perturbation Theory/Machine Learning Model of ChEMBL Data for Dopamine Targets: Docking, Synthesis, and Assay of New l-Prolyl-l-leucyl-glycinamide Peptidomimetics

scientific article published on 25 June 2018

Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies

scientific article published on 27 June 2018

Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach.

scientific article published on January 2008

Predicting coated-nanoparticle drug release systems with perturbation-theory machine learning (PTML) models

scientific article published on 01 July 2020

Predicting multiple drugs side effects with a general drug-target interaction thermodynamic Markov model.

scientific article published in February 2005

Prediction of Anti-Glioblastoma Drug-Decorated Nanoparticle Delivery Systems Using Molecular Descriptors and Machine Learning

scientific article published on 27 October 2021

Prediction of Antimalarial Drug-Decorated Nanoparticle Delivery Systems with Random Forest Models

scientific article published on 30 July 2020

Prediction of acute toxicity of pesticides for Americamysis bahia using linear and nonlinear QSTR modelling approaches

scientific article published in 2022

Prediction of breast cancer proteins involved in immunotherapy, metastasis, and RNA-binding using molecular descriptors and artificial neural networks

scientific article published on 22 May 2020

Prediction of enzyme classes from 3D structure: a general model and examples of experimental-theoretic scoring of peptide mass fingerprints of Leishmania proteins.

scientific article published in September 2009

Prediction of multi-target networks of neuroprotective compounds with entropy indices and synthesis, assay, and theoretical study of new asymmetric 1,2-rasagiline carbamates

scientific article published on 24 September 2014

Proteins QSAR with Markov average electrostatic potentials.

scientific article published in November 2005

QSAR and complex network study of the chiral HMGR inhibitor structural diversity.

scientific article published on 9 November 2008

QSAR and complex networks in pharmaceutical design, microbiology, parasitology, toxicology, cancer, and neurosciences

scientific article published on 01 January 2010

QSAR for anti-RNA-virus activity, synthesis, and assay of anti-RSV carbonucleosides given a unified representation of spectral moments, quadratic, and topologic indices.

scientific article published in March 2005

QSAR model for alignment-free prediction of human breast cancer biomarkers based on electrostatic potentials of protein pseudofolding HP-lattice networks

scientific article published on 01 December 2008

QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

scientific article published on 24 May 2019

QSPR and flow cytometry analysis (QSPR-FCA): review and new findings on parallel study of multiple interactions of chemical compounds with immune cellular and molecular targets

scientific article published on January 2014

QSPR models for computer-aided drug design in microbiology, parasitology, and pharmacology

scientific article published on 01 December 2011

Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors.

scientific article published on 4 October 2008

Quantitative studies on Structure-Activity and Structure-Property Relationships (QSAR/QSPR)

scientific article published on 01 January 2008

Recognition of stable protein mutants with 3D stochastic average electrostatic potentials.

scientific article

Review of QSAR models for enzyme classes of drug targets: Theoretical background and applications in parasites, hosts, and other organisms.

scientific article published on January 2010

Review of computer-aided models for predicting collagen stability.

scientific article published on December 2011

Scoring function for DNA-drug docking of anticancer and antiparasitic compounds based on spectral moments of 2D lattice graphs for molecular dynamics trajectories

scientific article published on 17 June 2009

Self-Assembled Binary Nanoscale Systems: Multioutput Model with LFER-Covariance Perturbation Theory and an Experimental-Computational Study of NaGDC-DDAB Micelles

scientific article published on 20 October 2015

Simple stochastic fingerprints towards mathematical modeling in biology and medicine 2. Unifying Markov model for drugs side effects.

scientific article published on 18 July 2006

Stochastic-based descriptors studying peptides biological properties: modeling the bitter tasting threshold of dipeptides.

scientific article published in September 2004

Study of peptide fingerprints of parasite proteins and drug–DNA interactions with Markov-Mean-Energy invariants of biopolymer molecular-dynamic lattice networks

scientific article published on 03 June 2009

Synthesis, Pharmacological, and Biological Evaluation of 2-Furoyl-Based MIF-1 Peptidomimetics and the Development of a General-Purpose Model for Allosteric Modulators (ALLOPTML)

scientific article published on 21 December 2020

Synthetic oxoisoaporphine alkaloids: in vitro, in vivo and in silico assessment of antileishmanial activities.

scientific article

TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new herbicides

scientific article published on 01 July 2003

TOPS-MODE model of multiplexing neuroprotective effects of drugs and experimental-theoretic study of new 1,3-rasagiline derivatives potentially useful in neurodegenerative diseases.

scientific article

The Rücker-Markov invariants of complex Bio-Systems: applications in Parasitology and Neuroinformatics.

scientific article

Trypano-PPI: a web server for prediction of unique targets in trypanosome proteome by using electrostatic parameters of protein-protein interactions.

scientific article published in February 2010

Unified Markov thermodynamics based on stochastic forms to classify drugs considering molecular structure, partition system, and biological species: distribution of the antimicrobial G1 on rat tissues

scientific article published on 01 February 2005

Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks.

scientific article published in January 2010

Unified QSAR and network-based computational chemistry approach to antimicrobials, part 1: multispecies activity models for antifungals

scientific article published on 01 March 2008

Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks.

scientific article published on 6 December 2008

Unified QSAR approach to antimicrobials. Part 2: predicting activity against more than 90 different species in order to halt antibacterial resistance.

scientific article published on 21 October 2006

Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering of antiprotozoal compounds.

scientific article published on 29 April 2008

Unified drug-target interaction thermodynamic Markov model using stochastic entropies to predict multiple drugs side effects.

scientific article published on 13 June 2005

Unify QSAR approach to antimicrobials. Part 1: predicting antifungal activity against different species.

scientific article published on 8 June 2006

Using entropy of drug and protein graphs to predict FDA drug-target network: theoretic-experimental study of MAO inhibitors and hemoglobin peptides from Fasciola hepatica.

scientific article

Using spectral moments of spiral networks based on PSA/mass spectra outcomes to derive quantitative proteome-disease relationships (QPDRs) and predicting prostate cancer

scientific article published on 27 May 2008

Using the TOPS-MODE approach to fit multi-target QSAR models for tyrosine kinases inhibitors

scientific article published on 11 March 2011

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