Lista de obras - Jordi Mestres - Dominio Público Uruguay

A canonical cation-π interaction stabilizes the agonist conformation of estrogen-like nuclear receptors

artículo científico publicado en 2010

A chemocentric approach to the identification of cancer targets

artículo científico publicado en 2012

A chemogenomic approach to drug discovery: focus on cardiovascular diseases

artículo científico publicado en 2009

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

article

A ligand-based approach to mining the chemogenomic space of drugs

artículo científico publicado en 2008

A molecular field-based similarity approach to pharmacophoric pattern recognition.

artículo científico publicado en 1997

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors

artículo científico publicado en 1999

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. 2. The relationship between alignment solutions obtained from conformationally rigid and flexible matching

artículo científico publicado en 2000

Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

article

Ab initio electronic analysis of the hydride transfer in the [CH3-H-CH3]+ system

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

scholarly article by Jordi Mestres et al published October 1993 in Inorganic Chemistry

An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction

article

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

article

Anticipating drug side effects by comparative pharmacology

artículo científico publicado en 2010

Applied information retrieval and multidisciplinary research: new mechanistic hypotheses in complex regional pain syndrome

artículo científico publicado en 2007

Automatic filtering and substantiation of drug safety signals

artículo científico publicado en 2012

Biological substantiation of antipsychotic-associated pneumonia: Systematic literature review and computational analyses

artículo científico publicado en 2017

Characterization of the Transition State for the Hydride Transfer in a Model of the Flavoprotein Reductase Class of Enzymes

Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family

artículo científico publicado en 2005

Chemical probes for biological systems

artículo científico publicado en 2010

Chemoisosterism in the Proteome ⬇️

artículo científico publicado el 24 de enero de 2013

Combination of biological screening in a cellular model of viral latency and virtual screening identifies novel compounds that reactivate HIV-1

artículo científico publicado en 2012

Comparative electronic analysis between hydrogen transfers in the CH 4 /CH 3 + , CH 4 /CH 3 • , and CH 4 /CH 3 - systems: on the electronic nature of the hydrogen (H - , H • , H + ) being transferred. II. Analysis of electron-pair interactions fr

Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred

Comparing protein structures: A Gaussian-based approach to the three-dimensional structural similarity of proteins

artículo científico publicado en 2001

Computational chemogenomics approaches to systematic knowledge-based drug discovery.

artículo científico publicado en 2004

Conciliating binding efficiency and polypharmacology

artículo científico publicado en 2009

Connecting small molecules to nuclear receptor pathways

artículo científico publicado en 2007

Correction: Automatic Filtering and Substantiation of Drug Safety Signals

artículo científico publicado en 2012

Correction: Drug-Induced Acute Myocardial Infarction: Identifying ‘Prime Suspects’ from Electronic Healthcare Records-Based Surveillance System

artículo científico publicado en 2013

Coverage and bias in chemical library design

artículo científico publicado en 2008

Data completeness—the Achilles heel of drug-target networks

article by Jordi Mestres et al published September 2008 in Nature Biotechnology

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

artículo científico publicado en 2014

Design, Synthesis and Biological Evaluation of Potent Antioxidant 1-(2,5-Dimethoxybenzyl)-4-arylpiperazines and N -Azolyl Substituted 2-(4-Arylpiperazin-1-yl)

Diels−Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C60

artículo científico publicado en 1998

Distant polypharmacology among MLP chemical probes

artículo científico publicado en 2014

Drug Repurposing: Far Beyond New Targets for Old Drugs ⬇️

artículo científico publicado el 24 de julio de 2012

Drug-Target Networks

artículo científico publicado en 2010

Drug-induced acute myocardial infarction: identifying 'prime suspects' from electronic healthcare records-based surveillance system

artículo científico publicado en 2013

Dual Inhibitors of PARPs and ROCKs

scientific article published on 05 October 2018

EU-OPENSCREEN: A Novel Collaborative Approach to Facilitate Chemical Biology

artículo científico publicado en 2019

Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study

article

Effects of BDE-209 contaminated sediments on zebrafish development and potential implications to human health

artículo científico publicado en 2013

Exploring the active site of human factor Xa protein by NMR screening of small molecule probes

artículo científico publicado en 2003

Exploring the effect of PARP-1 flexibility in docking studies

artículo científico publicado en 2013

FCP: functional coverage of the proteome by structures

artículo científico publicado en 2006

Fragment-based discovery of 6-substituted isoquinolin-1-amine based ROCK-I inhibitors

artículo científico publicado en 2010

Gathering and exploring scientific knowledge in pharmacovigilance

artículo científico publicado en 2013

Gaussian-based Alignment of Protein Structures: Deriving a Consensus Superposition when Alternative Solutions Exist

Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems

article

Guided docking approaches to structure-based design and screening

artículo científico publicado en 2004

Identification of "latent hits" in compound screening collections

artículo científico publicado en 2003

Identification of Pim Kinases as Novel Targets for PJ34 with Confounding Effects in PARP Biology ⬇️

artículo científico publicado el 8 de octubre de 2012

Identification of Similar Binding Sites to Detect Distant Polypharmacology

artículo científico publicado en 2013

Identification of a Tool Compound to Study the Mechanisms of Functional Selectivity between D2 and D3 Dopamine Receptors

scholarly article by Irene Reyes-Resina et al published 14 December 2018 in ACS Omega

Identification of small molecule inhibitors of amyloid β-induced neuronal apoptosis acting through the imidazoline I(2) receptor

artículo científico publicado en 2012

In Silico Receptorome Screening of Antipsychotic Drugs

artículo científico publicado en 2010

In Silico Target Profiling of One Billion Molecules

scholarly article by Alfons Nonell-Canals & Jordi Mestres published 19 April 2011 in Molecular Informatics

In silico directed chemical probing of the adenosine receptor family

artículo científico publicado en 2010

In silico pharmacology for drug discovery: applications to targets and beyond

artículo científico publicado en 2007

In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling

artículo científico publicado en 2007

In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities

artículo científico publicado en 2015

Indexing molecules with chemical graph identifiers

artículo científico publicado en 2011

Insights from Fragment Hit Binding Assays by Molecular Simulations

artículo científico publicado en 2015

Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes

Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles

Is there a hydride transfer between N2OH+ and saturated hydrocarbons?

Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms

artículo científico publicado en 2015

Legacy data sharing to improve drug safety assessment: the eTOX project

artículo científico publicado en 2017

Ligand-based approach to in silico pharmacology: nuclear receptor profiling

artículo científico publicado en 2006

Linking Pharmacology to Clinical Reports: Cyclobenzaprine and Its Possible Association With Serotonin Syndrome ⬇️

artículo científico publicado el 5 de octubre de 2011

MeDALL (Mechanisms of the Development of ALLergy): an integrated approach from phenotypes to systems medicine.

scientific article published on 24 January 2011

Mechanisms of the Development of Allergy (MeDALL): Introducing novel concepts in allergy phenotypes

artículo científico publicado en 2017

Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes

article published in 1995

Multi-targeted activity of maslinic acid as an antimalarial natural compound

artículo científico publicado en 2011

Mutual induced fit in cyclodextrin-rocuronium complexes

artículo científico publicado en 2005

New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships.

artículo científico publicado en 2012

On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density

1994 article from Journal of Computational Chemistry

On the origins of drug polypharmacology

article

Open Source Drug Discovery with the Malaria Box Compound Collection for Neglected Diseases and Beyond

artículo científico publicado en 2016

Paving the way of systems biology and precision medicine in allergic diseases: the MeDALL success story: Mechanisms of the Development of ALLergy; EU FP7-CP-IP; Project No: 261357; 2010-2015.

artículo científico publicado en 2016

PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery

artículo científico

Polypharmacology in Precision Oncology: Current Applications and Future Prospects

artículo científico publicado en 2016

Prediction of the P. falciparum target space relevant to malaria drug discovery

artículo científico publicado en 2013

Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate

article

Putting molecular similarity into context: asymmetric indices for field-based similarity measures

article published in 2005

Representativity of target families in the Protein Data Bank: impact for family-directed structure-based drug discovery

artículo científico publicado en 2005

SHED: Shannon Entropy Descriptors from Topological Feature Distributions

Scientific competency questions as the basis for semantically enriched open pharmacological space development

artículo científico publicado en 2013

Second-order quantum similarity measures from intracule and extracule densities

article published in 1998

Similarity versus docking in 3D virtual screening

Structure conservation in cytochromes P450.

artículo científico publicado en 2005

Synthesis, pharmacological evaluation and molecular docking of pyranopyrazole-linked 1,4-dihydropyridines as potent positive inotropes

artículo científico publicado en 2017

The EU-ADR Web Platform: delivering advanced pharmacovigilance tools

artículo científico publicado en 2012

The In Vitro Pharmacological Profile of Drugs as a Proxy Indicator of Potential In Vivo Organ Toxicities

artículo científico publicado en 2016

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules

article

The target landscape of N4-hydroxycytidine based on its chemical neighborhood

scientific article published on 01 April 2020

The topology of drug-target interaction networks: implicit dependence on drug properties and target families

artículo científico publicado en 2009

Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70as Compared to C60

Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C60

scientific article published in 1996

Unsupervised guided docking of covalently bound ligands

artículo científico publicado en 2004

Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions

artículo científico publicado en 1994

iPHACE: integrative navigation in pharmacological space

artículo científico publicado en 2010

Lista de obras de Jordi Mestres

A canonical cation-π interaction stabilizes the agonist conformation of estrogen-like nuclear receptors

A chemocentric approach to the identification of cancer targets

A chemogenomic approach to drug discovery: focus on cardiovascular diseases

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

A ligand-based approach to mining the chemogenomic space of drugs

A molecular field-based similarity approach to pharmacophoric pattern recognition.

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors. 2. The relationship between alignment solutions obtained from conformationally rigid and flexible matching

Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

Ab initio electronic analysis of the hydride transfer in the [CH3-H-CH3]+ system

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

Anticipating drug side effects by comparative pharmacology

Applied information retrieval and multidisciplinary research: new mechanistic hypotheses in complex regional pain syndrome

Automatic filtering and substantiation of drug safety signals

Biological substantiation of antipsychotic-associated pneumonia: Systematic literature review and computational analyses

Characterization of the Transition State for the Hydride Transfer in a Model of the Flavoprotein Reductase Class of Enzymes

Chemical and biological profiling of an annotated compound library directed to the nuclear receptor family

Chemical probes for biological systems

Chemoisosterism in the Proteome ⬇️

Combination of biological screening in a cellular model of viral latency and virtual screening identifies novel compounds that reactivate HIV-1

Comparative electronic analysis between hydrogen transfers in the CH 4 /CH 3 + , CH 4 /CH 3 • , and CH 4 /CH 3 - systems: on the electronic nature of the hydrogen (H - , H • , H + ) being transferred. II. Analysis of electron-pair interactions fr

Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred

Comparing protein structures: A Gaussian-based approach to the three-dimensional structural similarity of proteins

Computational chemogenomics approaches to systematic knowledge-based drug discovery.

Conciliating binding efficiency and polypharmacology

Connecting small molecules to nuclear receptor pathways

Correction: Automatic Filtering and Substantiation of Drug Safety Signals

Correction: Drug-Induced Acute Myocardial Infarction: Identifying ‘Prime Suspects’ from Electronic Healthcare Records-Based Surveillance System

Coverage and bias in chemical library design

Data completeness—the Achilles heel of drug-target networks

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

Design, Synthesis and Biological Evaluation of Potent Antioxidant 1-(2,5-Dimethoxybenzyl)-4-arylpiperazines and N -Azolyl Substituted 2-(4-Arylpiperazin-1-yl)

Diels−Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C60

Distant polypharmacology among MLP chemical probes

Drug Repurposing: Far Beyond New Targets for Old Drugs ⬇️

Drug-Target Networks

Drug-induced acute myocardial infarction: identifying 'prime suspects' from electronic healthcare records-based surveillance system

Dual Inhibitors of PARPs and ROCKs

EU-OPENSCREEN: A Novel Collaborative Approach to Facilitate Chemical Biology

Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study

Effects of BDE-209 contaminated sediments on zebrafish development and potential implications to human health

Exploring the active site of human factor Xa protein by NMR screening of small molecule probes

Exploring the effect of PARP-1 flexibility in docking studies

FCP: functional coverage of the proteome by structures

Fragment-based discovery of 6-substituted isoquinolin-1-amine based ROCK-I inhibitors

Gathering and exploring scientific knowledge in pharmacovigilance

Gaussian-based Alignment of Protein Structures: Deriving a Consensus Superposition when Alternative Solutions Exist

Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems

Guided docking approaches to structure-based design and screening

Identification of "latent hits" in compound screening collections

Identification of Pim Kinases as Novel Targets for PJ34 with Confounding Effects in PARP Biology ⬇️

Identification of Similar Binding Sites to Detect Distant Polypharmacology

Identification of a Tool Compound to Study the Mechanisms of Functional Selectivity between D2 and D3 Dopamine Receptors

Identification of small molecule inhibitors of amyloid β-induced neuronal apoptosis acting through the imidazoline I(2) receptor

In Silico Receptorome Screening of Antipsychotic Drugs

In Silico Target Profiling of One Billion Molecules

In silico directed chemical probing of the adenosine receptor family

In silico pharmacology for drug discovery: applications to targets and beyond

In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling

In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities

Indexing molecules with chemical graph identifiers

Insights from Fragment Hit Binding Assays by Molecular Simulations

Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes

Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles

Is there a hydride transfer between N2OH+ and saturated hydrocarbons?

Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms

Legacy data sharing to improve drug safety assessment: the eTOX project

Ligand-based approach to in silico pharmacology: nuclear receptor profiling

Linking Pharmacology to Clinical Reports: Cyclobenzaprine and Its Possible Association With Serotonin Syndrome ⬇️

MeDALL (Mechanisms of the Development of ALLergy): an integrated approach from phenotypes to systems medicine.

Mechanisms of the Development of Allergy (MeDALL): Introducing novel concepts in allergy phenotypes

Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes

Multi-targeted activity of maslinic acid as an antimalarial natural compound

Mutual induced fit in cyclodextrin-rocuronium complexes

New chromene scaffolds for adenosine A(2A) receptors: synthesis, pharmacology and structure-activity relationships.

On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density

On the origins of drug polypharmacology