List of works - Jordi Mestres

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

scientific article published on 3 April 2010

A chemocentric approach to the identification of cancer targets

scientific article

A chemogenomic approach to drug discovery: focus on cardiovascular diseases

scientific article

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

scientific article published on September 2008

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

scientific article published in April 1997

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

scientific article published on 01 January 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

scientific article published on 01 January 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

scientific article published on October 2010

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

scientific article published on 4 May 2007

Automatic filtering and substantiation of drug safety signals

scientific article

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

scientific article published on 27 October 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

scientific article

Chemical probes for biological systems

scientific article

Chemoisosterism in the proteome

scientific article published on 24 January 2013

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

scientific article

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

scientific article published on 01 January 2001

Computational chemogenomics approaches to systematic knowledge-based drug discovery.

scientific article

Conciliating binding efficiency and polypharmacology

scientific article published on 31 August 2009

Connecting small molecules to nuclear receptor pathways

scientific article

Correction: Automatic Filtering and Substantiation of Drug Safety Signals

scientific article (publication date: 4 May 2012)

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

scientific article (publication date: 23 September 2013)

Coverage and bias in chemical library design

scientific article

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.

scientific article published on 15 July 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

scientific article published on 01 October 1998

Distant polypharmacology among MLP chemical probes

scientific article

Drug repurposing: far beyond new targets for old drugs.

scientific article

Drug-Target Networks

scientific article published on January 2010

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

scientific article (publication date: 2013)

Dual Inhibitors of PARPs and ROCKs

scientific article published on 05 October 2018

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

scientific article published on 07 January 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

scientific article published on 6 December 2013

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

scientific article published on 31 October 2003

Exploring the effect of PARP-1 flexibility in docking studies

scientific article

FCP: functional coverage of the proteome by structures

scientific article published on 16 May 2006

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

scientific article

Gathering and exploring scientific knowledge in pharmacovigilance

scientific article (publication date: 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

scientific article published on January 2004

Identification of "latent hits" in compound screening collections

scientific article published in July 2003

Identification of Similar Binding Sites to Detect Distant Polypharmacology

scientific article

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 pim kinases as novel targets for PJ34 with confounding effects in PARP biology.

scientific article

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

scientific article published on 7 November 2012

In Silico Receptorome Screening of Antipsychotic Drugs

scientific article published on 9 July 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

scientific article

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

scientific article

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

scientific article published on 4 June 2007

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

scientific article

Indexing molecules with chemical graph identifiers

scientific article

Insights from Fragment Hit Binding Assays by Molecular Simulations

scientific article published on 16 September 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

scientific article published on 11 September 2015

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

scientific article published on 13 October 2017

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

scientific article

Linking pharmacology to clinical reports: cyclobenzaprine and its possible association with serotonin syndrome

scientific article published on 05 October 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

scientific article

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

scientific article published on 7 July 2011

Mutual induced fit in cyclodextrin-rocuronium complexes

scientific article published on 23 March 2005

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

scientific article

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

scientific article (publication date: July 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.

scientific article

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

scientific article published on 07 August 2012

Polypharmacology in Precision Oncology: Current Applications and Future Prospects

scientific article

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

scientific article (publication date: 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

scientific article

SHED: Shannon Entropy Descriptors from Topological Feature Distributions

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

scientific article

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.

scientific article published on February 2005

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

scientific article published on 25 April 2017

The EU-ADR Web Platform: delivering advanced pharmacovigilance tools

scientific article published on 4 December 2012

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

scientific article published on 8 March 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

scientific article

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

scientific article published on 01 October 2004

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

scientific article published in 1994

iPHACE: integrative navigation in pharmacological space

scientific article

List of works by 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 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 pim kinases as novel targets for PJ34 with confounding effects in PARP biology.

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