List of works - Emilio Xavier Esposito

A combined computational and experimental approach reveals the structure of a C/EBPβ:Spi-1 interaction required for gene transcription

scientific article published in Journal of Biological Chemistry

A comprehensive support vector machine binary hERG classification model based on extensive but biased end point hERG data sets.

scientific article

Biological Testing of Organophosphorus-Inactivated Acetylcholinesterase Oxime Reactivators Identified via Virtual Screening

scientific article

CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.

scientific article

CSAR data set release 2012: ligands, affinities, complexes, and docking decoys

scientific article

Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors

scientific article published on 13 March 2008

Dependence of QSAR models on the selection of trial descriptor sets: a demonstration using nanotoxicity endpoints of decorated nanotubes.

scientific article

Experimental and computational studies of physicochemical properties influence NSAID-cyclodextrin complexation

scientific article

Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models

scientific article published on 19 July 2015

Exploring the Physicochemical Properties of Oxime-Reactivation Therapeutics for Cyclosarin, Sarin, Tabun, and VX Inactivated Acetylcholinesterase

scientific article published on 09 January 2014

Findings of the challenge to predict aqueous solubility.

scientific article

In silico binary classification QSAR models based on 4D-fingerprints and MOE descriptors for prediction of hERG blockage.

scientific article published in July 2010

LeadOp+R: Structure-Based Lead Optimization With Synthetic Accessibility

scientific article published on 5 March 2018

Membrane-interaction quantitative structure--activity relationship (MI-QSAR) analyses of skin penetration enhancers

scientific article published on 29 May 2008

Methods for applying the quantitative structure-activity relationship paradigm

scientific article published on 01 January 2004

Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods.

scientific article

Predictive toxicology modeling: protocols for exploring hERG classification and Tetrahymena pyriformis end point predictions

scientific article published on 8 June 2012

The Design, Synthesis, and Characterizations of Spore Germination Inhibitors Effective against an Epidemic Strain of Clostridium difficile

scientific article published on 30 July 2018

The great descriptor melting pot: mixing descriptors for the common good of QSAR models

scientific article published on 27 December 2011

List of works by Emilio Xavier Esposito

A combined computational and experimental approach reveals the structure of a C/EBPβ:Spi-1 interaction required for gene transcription

A comprehensive support vector machine binary hERG classification model based on extensive but biased end point hERG data sets.

Biological Testing of Organophosphorus-Inactivated Acetylcholinesterase Oxime Reactivators Identified via Virtual Screening

CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.

CSAR data set release 2012: ligands, affinities, complexes, and docking decoys

Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors

Dependence of QSAR models on the selection of trial descriptor sets: a demonstration using nanotoxicity endpoints of decorated nanotubes.

Experimental and computational studies of physicochemical properties influence NSAID-cyclodextrin complexation

Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models

Exploring the Physicochemical Properties of Oxime-Reactivation Therapeutics for Cyclosarin, Sarin, Tabun, and VX Inactivated Acetylcholinesterase

Findings of the challenge to predict aqueous solubility.

In silico binary classification QSAR models based on 4D-fingerprints and MOE descriptors for prediction of hERG blockage.

LeadOp+R: Structure-Based Lead Optimization With Synthetic Accessibility

Membrane-interaction quantitative structure--activity relationship (MI-QSAR) analyses of skin penetration enhancers

Methods for applying the quantitative structure-activity relationship paradigm

Oversampling to overcome overfitting: exploring the relationship between data set composition, molecular descriptors, and predictive modeling methods.

Predictive toxicology modeling: protocols for exploring hERG classification and Tetrahymena pyriformis end point predictions

The Design, Synthesis, and Characterizations of Spore Germination Inhibitors Effective against an Epidemic Strain of Clostridium difficile

The great descriptor melting pot: mixing descriptors for the common good of QSAR models