List of works - Horacio Pérez-Sánchez

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin.

scientific article

A QM/QTAIM detailed look at the Watson-Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs

scientific article

A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data

scientific article published on 30 November 2018

Accelerated conformational entropy calculations using graphic processing units

scientific article published in August 2013

Advances in distributed computing with modern drug discovery

scientific article published on 13 December 2018

Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

scientific article published on 29 January 2018

Antithrombin conformational modulation by D-myo-inositol 3,4,5,6-tetrakisphosphate (TMI), a novel scaffold for the development of antithrombotic agents.

scientific article published on 26 November 2017

BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

scientific article published on 23 May 2019

Binding of Red Clover Isoflavones to Actin as A Potential Mechanism of Anti-Metastatic Activity Restricting the Migration of Cancer Cells

scientific article published on 26 September 2018

Calculation of the solution properties of flexible macromolecules: methods and applications

scientific article published on 16 April 2003

Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level.

scientific article published on 2 September 2016

Chitosan as stabilizing agent for negatively charged nanoparticles.

scientific article published on 24 December 2016

Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors

scientific article published on 15 December 2020

Comparative studies on the inhibitory activities of selected benzoic acid derivatives against secretory phospholipase A2, a key enzyme involved in the inflammatory pathway

article

Comprehensive Characterization of Linalool-HP-β-Cyclodextrin Inclusion Complexes

scientific article published on 01 November 2020

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

scientific article published on 16 February 2018

Corrigendum to "Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling" [Food Chem. 245 (2018) 324-336]

scientific article published on 14 February 2018

Cuminaldehyde as the Major Component of Cuminum cyminum, a Natural Aldehyde with Inhibitory Effect on Alpha-Synuclein Fibrillation and Cytotoxicity

scientific article

Current Status of Carbohydrates Information in the Protein Data Bank

scientific article published on 28 January 2020

Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-l-tyrosine-based compounds

scientific article published on 21 September 2018

Developing science gateways for drug discovery in a grid environment

scientific article published on 9 August 2016

Editorial: High Performance Computing in Drug Discovery.

scientific article published in January 2016

Effect of dry heating and ionic gum on the physicochemical and release properties of starch from Dioscorea.

scientific article published on 18 November 2016

Effect of inclusion of hydroxycinnamic and chlorogenic acids from green coffee bean in β-cyclodextrin on their interactions with whey, egg white and soy protein isolates.

scientific article published on 15 July 2014

Enhanced Zn2+ ion-sensing behavior of a benzothiazole derivative on encapsulation by β-cyclodextrin

article by Rajathi Queen Paulpandi et al published 2016 in RSC Advances

Evaluation of Activity of Sesquiterpene Lactones and Chicory Extracts as Acetylcholinesterase Inhibitors Assayed in Calorimetric and Docking Simulation Studies

scientific article published in 2022

Evaluation of Isoflavones as Bone Resorption Inhibitors upon Interactions with Receptor Activator of Nuclear Factor-κB Ligand (RANKL)

scientific article published on 03 January 2020

Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling

scientific article published on 20 October 2017

Evaluation of the Anti-Diabetic Activity of Some Common Herbs and Spices: Providing New Insights with Inverse Virtual Screening

scientific article published on 07 November 2019

Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding

Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server.

scientific article

Generalized Baum-Welch algorithm based on the similarity between sequences.

scientific article

HYDROWEB, an Online Tool for the Calculation of Hydrodynamic Properties of Macromolecules

scholarly article by Horacio Pérez-Sánchez et al published 2016 in Lecture Notes in Computer Science

Hepatoprotective activity of chrysin is mediated through TNF-α in chemically-induced acute liver damage: An in vivo study and molecular modeling.

scientific article

High-Throughput parallel blind Virtual Screening using BINDSURF.

scientific article

High-performance computing and big data in omics-based medicine

scientific article

Identification of an Allosteric Binding Site on Human Lysosomal Alpha-Galactosidase Opens the Way to New Pharmacological Chaperones for Fabry Disease

scientific article

Improvement of Virtual Screening Predictions using Computational Intelligence Methods

scientific article published in November 2013

In Silico Analysis of Bioactive Peptides in Invasive Sea Grass Halophila stipulacea ⬇️

scientific article published on 07 June 2019

In Silico Discovery of a Compound with Nanomolar Affinity to Antithrombin Causing Partial Activation and Increased Heparin Affinity

article by J. Navarro-Fernández et al published 17 July 2012 in Journal of Medicinal Chemistry

In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation.

scientific article published on 20 February 2018

Indole fragments for the design of lead molecules against pancreatitis

scientific article published on 19 February 2019

Inhibition of immunosuppressive indoleamine 2,3-dioxygenase by targeting the heme and apo-form

scientific article published on 16 December 2020

Is high performance computing a requirement for novel drug discovery and how will this impact academic efforts?

scientific article published on 29 April 2020

Kerr constant of multi-subunit particles and semiflexible, wormlike chains

scientific article published on 01 December 2010

L-Type Ca(2+) Channels and SK Channels in Mouse Embryonic Stem Cells and Their Contribution to Cell Proliferation.

scientific article

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

scientific article published on 23 August 2014

Latest QSAR study of adenosine A[Formula: see text] receptor affinity of xanthines and deazaxanthines.

scientific article

Ligand induced change of β2adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analys

article

Lycopene Prevents Mitochondrial Dysfunction during d-Galactosamine/Lipopolysaccharide-Induced Fulminant Hepatic Failure in Albino Rats

scientific article published on 31 July 2017

MULTIHYDRO and MONTEHYDRO: Conformational search and Monte Carlo calculation of solution properties of rigid or flexible bead models

scientific article published on 13 April 2005

Managing, analysing, and integrating big data in medical bioinformatics: open problems and future perspectives

scientific article

Minimal Structural Changes Determine Full and Partial Nicotinic Receptor Agonist Activity for Nicotine Analogues

scientific article published on 24 July 2019

Moderate Weight Loss Modifies Leptin and Ghrelin Synthesis Rhythms but Not the Subjective Sensations of Appetite in Obesity Patients

scientific article published on 27 March 2020

Multifunctional Peptides from Spanish Dry-Cured Pork Ham: Endothelial Responses and Molecular Modeling Studies ⬇️

scientific article published on 28 August 2019

Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks

scientific article published on 21 June 2018

New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage.

scientific article published on 06 December 2016

Norditerpenoids with Selective Anti-Cholinesterase Activity from the Roots of Perovskia atriplicifolia Benth

scientific article published on 23 June 2020

Organization of human interferon gamma-heparin complexes from solution properties and hydrodynamics.

scientific article

Physicochemical and thermodynamic characterization of the encapsulation of methyl jasmonate by natural and modified cyclodextrins using reversed-phase high-pressure liquid chromatography.

scientific article published on 18 November 2013

Plant plasma membrane aquaporins in natural vesicles as potential stabilizers and carriers of glucosinolates

scientific article

SIMUFLEX: Algorithms and Tools for Simulation of the Conformation and Dynamics of Flexible Molecules and Nanoparticles in Dilute Solution.

scientific article published in October 2009

Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model

scientific article published on 16 January 2017

Selective Binding of Cyclodextrins with Leflunomide and Its Pharmacologically Active Metabolite Teriflunomide

scientific article published on 30 November 2020

Selective in vitro and in silico butyrylcholinesterase inhibitory activity of diterpenes and rosmarinic acid isolated from Perovskia atriplicifolia Benth. and Salvia glutinosa L.

scientific article published on 3 November 2016

Size and Flexibility Define the Inhibition of the H3N2 Influenza Endonuclease Enzyme by Calix[n]arenes

scientific article published on 03 June 2019

Soft Computing Techniques for the Protein Folding Problem on High Performance Computing Architectures.

scientific article published on 31 January 2016

Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking.

scientific article published on 18 August 2017

Subtractive Genomics, Molecular Docking and Molecular Dynamics Simulation Revealed LpxC as a Potential Drug Target Against Multi-Drug Resistant Klebsiella pneumoniae.

scientific article published on 2 May 2018

The inhibitory effects of bioactive compounds of tomato juice binding to hepatic HMGCR: in vivo study and molecular modelling

scientific article

The role of different sampling methods in improving biological activity prediction using deep belief network.

scientific article published on 14 November 2016

Thorough characterization and stability of HP-β-cyclodextrin thymol inclusion complexes prepared by microwave technology: A required approach to a successful application in food industry

scientific article published on 10 October 2018

Toward energy efficiency in heterogeneous processors: findings on virtual screening methods

article published in 2013

Transient electric birefringence of wormlike macromolecules in electric fields of arbitrary strength: a computer simulation study.

scientific article published in March 2005

Use of cyclodextrins to recover catechin and epicatechin from red grape pomace

scientific article published on 15 February 2016

Virtual Screening Meets Deep Learning

scientific article published on 01 January 2019

Whether 2-aminopurine induces incorporation errors at the DNA replication? A quantum-mechanical answer on the actual biological issue.

scientific article published on 31 October 2016

List of works by Horacio Pérez-Sánchez

A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin.

A QM/QTAIM detailed look at the Watson-Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs

A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data

Accelerated conformational entropy calculations using graphic processing units

Advances in distributed computing with modern drug discovery

Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine

Antithrombin conformational modulation by D-myo-inositol 3,4,5,6-tetrakisphosphate (TMI), a novel scaffold for the development of antithrombotic agents.

BRUSELAS: HPC Generic and Customizable Software Architecture for 3D Ligand-Based Virtual Screening of Large Molecular Databases

Binding of Red Clover Isoflavones to Actin as A Potential Mechanism of Anti-Metastatic Activity Restricting the Migration of Cancer Cells

Calculation of the solution properties of flexible macromolecules: methods and applications

Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level.

Chitosan as stabilizing agent for negatively charged nanoparticles.

Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors

Comparative studies on the inhibitory activities of selected benzoic acid derivatives against secretory phospholipase A2, a key enzyme involved in the inflammatory pathway

Comprehensive Characterization of Linalool-HP-β-Cyclodextrin Inclusion Complexes

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

Corrigendum to "Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling" [Food Chem. 245 (2018) 324-336]

Cuminaldehyde as the Major Component of Cuminum cyminum, a Natural Aldehyde with Inhibitory Effect on Alpha-Synuclein Fibrillation and Cytotoxicity

Current Status of Carbohydrates Information in the Protein Data Bank

Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-l-tyrosine-based compounds

Developing science gateways for drug discovery in a grid environment

Editorial: High Performance Computing in Drug Discovery.

Effect of dry heating and ionic gum on the physicochemical and release properties of starch from Dioscorea.

Effect of inclusion of hydroxycinnamic and chlorogenic acids from green coffee bean in β-cyclodextrin on their interactions with whey, egg white and soy protein isolates.

Enhanced Zn2+ ion-sensing behavior of a benzothiazole derivative on encapsulation by β-cyclodextrin

Evaluation of Activity of Sesquiterpene Lactones and Chicory Extracts as Acetylcholinesterase Inhibitors Assayed in Calorimetric and Docking Simulation Studies

Evaluation of Isoflavones as Bone Resorption Inhibitors upon Interactions with Receptor Activator of Nuclear Factor-κB Ligand (RANKL)

Evaluation of estrogenic activity of red clover (Trifolium pratense L.) sprouts cultivated under different conditions by content of isoflavones, calorimetric study and molecular modelling

Evaluation of the Anti-Diabetic Activity of Some Common Herbs and Spices: Providing New Insights with Inverse Virtual Screening

Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding

Exploring African Medicinal Plants for Potential Anti-Diabetic Compounds with the DIA-DB Inverse Virtual Screening Web Server.

Generalized Baum-Welch algorithm based on the similarity between sequences.

HYDROWEB, an Online Tool for the Calculation of Hydrodynamic Properties of Macromolecules

Hepatoprotective activity of chrysin is mediated through TNF-α in chemically-induced acute liver damage: An in vivo study and molecular modeling.

High-Throughput parallel blind Virtual Screening using BINDSURF.

High-performance computing and big data in omics-based medicine

Identification of an Allosteric Binding Site on Human Lysosomal Alpha-Galactosidase Opens the Way to New Pharmacological Chaperones for Fabry Disease

Improvement of Virtual Screening Predictions using Computational Intelligence Methods

In Silico Analysis of Bioactive Peptides in Invasive Sea Grass Halophila stipulacea ⬇️

In Silico Discovery of a Compound with Nanomolar Affinity to Antithrombin Causing Partial Activation and Increased Heparin Affinity

In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation.

Indole fragments for the design of lead molecules against pancreatitis

Inhibition of immunosuppressive indoleamine 2,3-dioxygenase by targeting the heme and apo-form

Is high performance computing a requirement for novel drug discovery and how will this impact academic efforts?

Kerr constant of multi-subunit particles and semiflexible, wormlike chains

L-Type Ca(2+) Channels and SK Channels in Mouse Embryonic Stem Cells and Their Contribution to Cell Proliferation.

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

Latest QSAR study of adenosine A[Formula: see text] receptor affinity of xanthines and deazaxanthines.

Ligand induced change of β2adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analys

Lycopene Prevents Mitochondrial Dysfunction during d-Galactosamine/Lipopolysaccharide-Induced Fulminant Hepatic Failure in Albino Rats

MULTIHYDRO and MONTEHYDRO: Conformational search and Monte Carlo calculation of solution properties of rigid or flexible bead models

Managing, analysing, and integrating big data in medical bioinformatics: open problems and future perspectives

Minimal Structural Changes Determine Full and Partial Nicotinic Receptor Agonist Activity for Nicotine Analogues

Moderate Weight Loss Modifies Leptin and Ghrelin Synthesis Rhythms but Not the Subjective Sensations of Appetite in Obesity Patients

Multifunctional Peptides from Spanish Dry-Cured Pork Ham: Endothelial Responses and Molecular Modeling Studies ⬇️

Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks

New arylated benzo[h]quinolines induce anti-cancer activity by oxidative stress-mediated DNA damage.

Norditerpenoids with Selective Anti-Cholinesterase Activity from the Roots of Perovskia atriplicifolia Benth

Organization of human interferon gamma-heparin complexes from solution properties and hydrodynamics.

Physicochemical and thermodynamic characterization of the encapsulation of methyl jasmonate by natural and modified cyclodextrins using reversed-phase high-pressure liquid chromatography.

Plant plasma membrane aquaporins in natural vesicles as potential stabilizers and carriers of glucosinolates

SIMUFLEX: Algorithms and Tools for Simulation of the Conformation and Dynamics of Flexible Molecules and Nanoparticles in Dilute Solution.

Sedative-hypnotic-like effect and molecular docking of di-naphthodiospyrol from Diospyros lotus in an animal model

Selective Binding of Cyclodextrins with Leflunomide and Its Pharmacologically Active Metabolite Teriflunomide

Selective in vitro and in silico butyrylcholinesterase inhibitory activity of diterpenes and rosmarinic acid isolated from Perovskia atriplicifolia Benth. and Salvia glutinosa L.

Size and Flexibility Define the Inhibition of the H3N2 Influenza Endonuclease Enzyme by Calix[n]arenes

Soft Computing Techniques for the Protein Folding Problem on High Performance Computing Architectures.

Studies of the benzopyran class of selective COX-2 inhibitors using 3D-QSAR and molecular docking.

Subtractive Genomics, Molecular Docking and Molecular Dynamics Simulation Revealed LpxC as a Potential Drug Target Against Multi-Drug Resistant Klebsiella pneumoniae.

The inhibitory effects of bioactive compounds of tomato juice binding to hepatic HMGCR: in vivo study and molecular modelling

The role of different sampling methods in improving biological activity prediction using deep belief network.

Thorough characterization and stability of HP-β-cyclodextrin thymol inclusion complexes prepared by microwave technology: A required approach to a successful application in food industry

Toward energy efficiency in heterogeneous processors: findings on virtual screening methods

Transient electric birefringence of wormlike macromolecules in electric fields of arbitrary strength: a computer simulation study.

Use of cyclodextrins to recover catechin and epicatechin from red grape pomace

Virtual Screening Meets Deep Learning

Whether 2-aminopurine induces incorporation errors at the DNA replication? A quantum-mechanical answer on the actual biological issue.