List of works - Oscar Méndez-Lucio

A chemical space odyssey of inhibitors of histone deacetylases and bromodomains

article

ARWAR: A network approach for predicting Adverse Drug Reactions.

scientific article published on 23 November 2015

Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry

scientific article published on July 2015

Activity cliffs and activity cliff generators based on chemotype-related activity landscapes

scientific article

Activity landscape modeling of PPAR ligands with dual-activity difference maps.

scientific article published on 19 April 2012

Advances in the development of pyridinone derivatives as non-nucleoside reverse transcriptase inhibitors

article

Analyzing multitarget activity landscapes using protein-ligand interaction fingerprints: interaction cliffs

scientific article published on 6 February 2015

CASE plots for the chemotype-based activity and selectivity analysis: a CASE study of cyclooxygenase inhibitors

scientific article published on 10 September 2012

Chemoinformatic expedition of the chemical space of fungal products

scientific article published on 3 August 2016

Computational study on the inhibition mechanism of cruzain by nitrile-containing molecules.

scientific article published on 20 January 2012

Cyclic Systems Distribution Along Similarity Measures: Insights for an Application to Activity Landscape Modeling.

scientific article published on 10 February 2013

Discovery and development of DNA methyltransferase inhibitors using in silico approaches.

scientific article published on 16 December 2014

Diversity selection, screening and quantitative structure-activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody.

scientific article

Homology modeling, docking and molecular dynamics of the Leishmania mexicana arginase: A description of the catalytic site useful for drug design ⬇️

scientific article published on August 10, 2012

Identifying Activity Cliff Generators of PPAR Ligands Using SAS Maps

scientific article published on 14 November 2012

Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features

scientific article published in November 2014

Molecular Modeling and Chemoinformatics to Advance the Development of Modulators of Epigenetic Targets: A Focus on DNA Methyltransferases

scientific article

Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

scientific article published on 13 August 2013

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

article

Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking.

scientific article published on 21 February 2014

Statistical correlation of nonconservative substitutions of HIV gp41 variable amino acid residues with the R5X4 HIV-1 phenotype.

scientific article published on 16 February 2016

Synthesis and antiprotozoal activity of novel 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives.

scientific article published on 15 May 2013

The interplay between molecular modeling and chemoinformatics to characterize protein-ligand and protein-protein interactions landscapes for drug discovery

scientific article

The many roles of molecular complexity in drug discovery

scientific article

Toward drug repurposing in epigenetics: olsalazine as a hypomethylating compound active in a cellular context

scientific article published on 31 January 2014

Towards the identification of the binding site of benzimidazoles to β-tubulin of Trichinella spiralis: insights from computational and experimental data.

scientific article

List of works by Oscar Méndez-Lucio

A chemical space odyssey of inhibitors of histone deacetylases and bromodomains

ARWAR: A network approach for predicting Adverse Drug Reactions.

Activity and property landscape modeling is at the interface of chemoinformatics and medicinal chemistry

Activity cliffs and activity cliff generators based on chemotype-related activity landscapes

Activity landscape modeling of PPAR ligands with dual-activity difference maps.

Advances in the development of pyridinone derivatives as non-nucleoside reverse transcriptase inhibitors

Analyzing multitarget activity landscapes using protein-ligand interaction fingerprints: interaction cliffs

CASE plots for the chemotype-based activity and selectivity analysis: a CASE study of cyclooxygenase inhibitors

Chemoinformatic expedition of the chemical space of fungal products

Computational study on the inhibition mechanism of cruzain by nitrile-containing molecules.

Cyclic Systems Distribution Along Similarity Measures: Insights for an Application to Activity Landscape Modeling.

Discovery and development of DNA methyltransferase inhibitors using in silico approaches.

Diversity selection, screening and quantitative structure-activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody.

Homology modeling, docking and molecular dynamics of the Leishmania mexicana arginase: A description of the catalytic site useful for drug design ⬇️

Identifying Activity Cliff Generators of PPAR Ligands Using SAS Maps

Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features

Molecular Modeling and Chemoinformatics to Advance the Development of Modulators of Epigenetic Targets: A Focus on DNA Methyltransferases

Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects

Rationalization of activity cliffs of a sulfonamide inhibitor of DNA methyltransferases with induced-fit docking.

Statistical correlation of nonconservative substitutions of HIV gp41 variable amino acid residues with the R5X4 HIV-1 phenotype.

Synthesis and antiprotozoal activity of novel 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives.

The interplay between molecular modeling and chemoinformatics to characterize protein-ligand and protein-protein interactions landscapes for drug discovery

The many roles of molecular complexity in drug discovery

Toward drug repurposing in epigenetics: olsalazine as a hypomethylating compound active in a cellular context

Towards the identification of the binding site of benzimidazoles to β-tubulin of Trichinella spiralis: insights from computational and experimental data.