List of works - Giuseppe Felice Mangiatordi

A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)

scientific article published on 14 December 2018

A Round Trip from Medicinal Chemistry to Predictive Toxicology

scientific article published on January 2016

A generalizable definition of chemical similarity for read-across

scientific article (publication date: December 2014)

A new gating site in human aquaporin-4: Insights from molecular dynamics simulations

article

A novel KCNA1 mutation in a patient with paroxysmal ataxia, myokymia, painful contractures and metabolic dysfunctions.

scientific article

A rational approach to elucidate human monoamine oxidase molecular selectivity

scientific article published on 7 February 2017

Automated identification of structurally heterogeneous and patentable antiproliferative hits as potential tubulin inhibitors

scientific article published on 6 April 2018

Backbone effects on the charge transport in poly-imidazole membranes: a theoretical study

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

scientific article published in July 2016

Cannabinoid Receptor Subtype 2 (CB2R) in a Multitarget Approach: Perspective of an Innovative Strategy in Cancer and Neurodegeneration

scientific article published on 23 October 2020

Challenging AQP4 druggability for NMO-IgG antibody binding using molecular dynamics and molecular interaction fields

scientific article published on 31 March 2015

Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism

scientific article published on 18 June 2012

ClC-1 mutations in myotonia congenita patients: insights into molecular gating mechanisms and genotype-phenotype correlation.

scientific article published on 12 June 2015

CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes

scientific article published on 09 August 2010

Comparative molecular dynamics study of neuromyelitis optica-immunoglobulin G binding to aquaporin-4 extracellular domains

scientific article published on 3 May 2017

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

scientific article published on 29 August 2012

Design, Synthesis, and Biological Evaluation of Tetrahydro-β-carboline Derivatives as Selective Sub-Nanomolar Gelatinase Inhibitors

scholarly article by Giuseppe Felice Mangiatordi et al published 12 June 2018 in ChemMedChem

Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P-glycoprotein inhibitors: the role of molecular flatness

scientific article published on 22 June 2016

Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data

scientific article

Effects of Annealing and Residual Solvents on Amorphous P3HT and PBTTT Films

Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation

Effects of different self-assembled monolayers on thin-film morphology: a combined DFT/MD simulation protocol

scientific article published on 14 September 2015

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF).

scientific article published on 21 January 2015

Exploring Basic Tail Modifications of Coumarin-Based Dual Acetylcholinesterase-Monoamine Oxidase B Inhibitors: Identification of Water-Soluble, Brain-Permeant Neuroprotective Multitarget Agents

scientific article published on 27 June 2016

Exploring the role of Elongation Factor-Like 1 (EFL1) in Shwachman-Diamond Syndrome through molecular dynamics

scientific article published on 14 December 2019

From flamingo dance to (desirable) drug discovery: a nature-inspired approach

scientific article

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands

scientific article published on 10 September 2015

Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future

scientific article

Identification of a point mutation impairing the binding between aquaporin-4 and neuromyelitis optica autoantibodies

scientific article published on 19 September 2014

Kidney CLC-K chloride channels inhibitors: structure-based studies and efficacy in hypertension and associated CLC-K polymorphisms.

scientific article published in May 2016

Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective

scientific article published on 17 August 2017

Mapping ligand binding pockets in chloride ClC-1 channels through an integrated in silico and experimental approach using anthracene-9-carboxylic acid and niflumic acid.

scientific article published on 3 March 2018

Mind the Gap! A Journey towards Computational Toxicology

scientific article published on 13 April 2016

Modeling Proton Transfer in Imidazole-like Dimers: A Density Functional Theory Study

scientific article published on 07 March 2011

Molecular Docking for Predictive Toxicology

scientific article published on 01 January 2018

Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory

scientific article published in July 2015

Multidisciplinary study of a new ClC-1 mutation causing myotonia congenita: a paradigm to understand and treat ion channelopathies

scientific article published on 20 June 2016

Multitarget Drug Design for Neurodegenerative Diseases

article by Marco Catto et al published 2018 in Methods in pharmacology and toxicology

Novel chemotypes targeting tubulin at the colchicine binding site and unbiasing P-glycoprotein

scientific article published on 21 July 2017

Organic bioelectronics probing conformational changes in surface confined proteins

scientific article published on 17 June 2016

Persulfate Reaction in a Hair-Bleaching Formula: Unveiling the Unconventional Reactivity of 1,13-Diamino-4,7,10-Trioxatridecane.

scientific article published on 25 March 2018

Pharmacovigilance database search discloses ClC-K channels as a novel target of the AT1 receptor blockers valsartan and olmesartan

scientific article

Piano-stool d 6 -rhodium(III) complexes of chelating pyridine-based ligands and their papain bioconjugates for the catalysis of transfer hydrogenation of aryl ketones in aqueous medium

Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals.

scientific article

REACH and in silico methods: an attractive opportunity for medicinal chemists

scientific article

Searching for Multi-Targeting Neurotherapeutics against Alzheimer's: Discovery of Potent AChE-MAO B Inhibitors through the Decoration of the 2H-Chromen-2-one Structural Motif.

scientific article published on 17 March 2016

Single-molecule detection with a millimetre-sized transistor

scientific article published in Nature Communications

Studies on the antiplatelet and antithrombotic profile of anti-inflammatory coumarin derivatives

scientific article

Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights

Theoretical Investigation of Hole Transporter Materials for Energy Devices

Trimethoxybenzanilide-based P-glycoprotein modulators: an interesting case of lipophilicity tuning by intramolecular hydrogen bonding

scientific article

Understanding complexity of physiology by combined molecular simulations and experiments: anion channels as a proof of concept

scientific article published in June 2016

List of works by Giuseppe Felice Mangiatordi

A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL)

A Round Trip from Medicinal Chemistry to Predictive Toxicology

A generalizable definition of chemical similarity for read-across

A new gating site in human aquaporin-4: Insights from molecular dynamics simulations

A novel KCNA1 mutation in a patient with paroxysmal ataxia, myokymia, painful contractures and metabolic dysfunctions.

A rational approach to elucidate human monoamine oxidase molecular selectivity

Automated identification of structurally heterogeneous and patentable antiproliferative hits as potential tubulin inhibitors

Backbone effects on the charge transport in poly-imidazole membranes: a theoretical study

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Cannabinoid Receptor Subtype 2 (CB2R) in a Multitarget Approach: Perspective of an Innovative Strategy in Cancer and Neurodegeneration

Challenging AQP4 druggability for NMO-IgG antibody binding using molecular dynamics and molecular interaction fields

Charge transport in poly-imidazole membranes: a fresh appraisal of the Grotthuss mechanism

ClC-1 mutations in myotonia congenita patients: insights into molecular gating mechanisms and genotype-phenotype correlation.

CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes

Comparative molecular dynamics study of neuromyelitis optica-immunoglobulin G binding to aquaporin-4 extracellular domains

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

Design, Synthesis, and Biological Evaluation of Tetrahydro-β-carboline Derivatives as Selective Sub-Nanomolar Gelatinase Inhibitors

Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P-glycoprotein inhibitors: the role of molecular flatness

Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data

Effects of Annealing and Residual Solvents on Amorphous P3HT and PBTTT Films

Effects of Substituents on Transport Properties of Molecular Materials for Organic Solar Cells: A Theoretical Investigation

Effects of different self-assembled monolayers on thin-film morphology: a combined DFT/MD simulation protocol

Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF).

Exploring Basic Tail Modifications of Coumarin-Based Dual Acetylcholinesterase-Monoamine Oxidase B Inhibitors: Identification of Water-Soluble, Brain-Permeant Neuroprotective Multitarget Agents

Exploring the role of Elongation Factor-Like 1 (EFL1) in Shwachman-Diamond Syndrome through molecular dynamics

From flamingo dance to (desirable) drug discovery: a nature-inspired approach

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands

Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future

Identification of a point mutation impairing the binding between aquaporin-4 and neuromyelitis optica autoantibodies

Kidney CLC-K chloride channels inhibitors: structure-based studies and efficacy in hypertension and associated CLC-K polymorphisms.

Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective

Mapping ligand binding pockets in chloride ClC-1 channels through an integrated in silico and experimental approach using anthracene-9-carboxylic acid and niflumic acid.

Mind the Gap! A Journey towards Computational Toxicology

Modeling Proton Transfer in Imidazole-like Dimers: A Density Functional Theory Study

Molecular Docking for Predictive Toxicology

Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: insights from theory

Multidisciplinary study of a new ClC-1 mutation causing myotonia congenita: a paradigm to understand and treat ion channelopathies

Multitarget Drug Design for Neurodegenerative Diseases

Novel chemotypes targeting tubulin at the colchicine binding site and unbiasing P-glycoprotein

Organic bioelectronics probing conformational changes in surface confined proteins

Persulfate Reaction in a Hair-Bleaching Formula: Unveiling the Unconventional Reactivity of 1,13-Diamino-4,7,10-Trioxatridecane.

Pharmacovigilance database search discloses ClC-K channels as a novel target of the AT1 receptor blockers valsartan and olmesartan

Piano-stool d 6 -rhodium(III) complexes of chelating pyridine-based ligands and their papain bioconjugates for the catalysis of transfer hydrogenation of aryl ketones in aqueous medium

Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals.

REACH and in silico methods: an attractive opportunity for medicinal chemists

Searching for Multi-Targeting Neurotherapeutics against Alzheimer's: Discovery of Potent AChE-MAO B Inhibitors through the Decoration of the 2H-Chromen-2-one Structural Motif.

Single-molecule detection with a millimetre-sized transistor

Studies on the antiplatelet and antithrombotic profile of anti-inflammatory coumarin derivatives

Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights

Theoretical Investigation of Hole Transporter Materials for Energy Devices

Trimethoxybenzanilide-based P-glycoprotein modulators: an interesting case of lipophilicity tuning by intramolecular hydrogen bonding

Understanding complexity of physiology by combined molecular simulations and experiments: anion channels as a proof of concept