Lista de obras - Gilles Marcou - Dominio Público Uruguay

AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis

scholarly article by Pavel Sidorov et al published 11 May 2018 in Molecular Informatics

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

artículo científico publicado en 2010

Autoignition temperature: comprehensive data analysis and predictive models

artículo científico publicado en 2020

Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set.

artículo científico publicado en 2016

Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge

artículo científico publicado en 2014

Chemography: Searching for Hidden Treasures

scientific article published on 17 December 2020

Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

artículo científico publicado en 2012

Computational chemogenomics: is it more than inductive transfer?

artículo científico publicado en 2014

Computer-aided design of new metal binders

artículo científico publicado en 2008

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

artículo científico publicado en 2020

Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context

scientific article published on 14 October 2019

Coupling overall rotations with modal dynamics

artículo científico publicado en 2001

Data integration and knowledge transfer: application to the tissue: air partition coefficients

artículo científico publicado en 2009

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

artículo científico publicado en 2014

Do not hesitate to use Tversky-and other hints for successful active analogue searches with feature count descriptors

artículo científico publicado en 2013

Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions

artículo científico publicado en 2014

Expert system for predicting reaction conditions: the Michael reaction case.

artículo científico publicado en 2015

Exploring the natural conformational changes of the C-terminal domain of calmodulin.

artículo científico publicado en 2002

First round of a focused library of cholera toxin inhibitors

artículo científico publicado en 2007

GTM-Based QSAR Models and Their Applicability Domains.

artículo científico publicado en 2015

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.

artículo científico publicado en 2012

Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters

artículo científico publicado en 2016

Generative Topographic Mapping of Conformational Space

artículo científico publicado en 2017

Generative topographic mapping-based classification models and their applicability domain: application to the biopharmaceutics Drug Disposition Classification System (BDDCS).

artículo científico publicado en 2013

Hot-spots-guided receptor-based pharmacophores (HS-Pharm): a knowledge-based approach to identify ligand-anchoring atoms in protein cavities and prioritize structure-based pharmacophores

artículo científico publicado en 2008

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

artículo científico publicado en 2008

ISIDA Property-Labelled Fragment Descriptors.

artículo científico publicado en 2010

In Silico Design of New Ionic Liquids Based on Quantitative Structure−Property Relationship Models of Ionic Liquid Viscosity

artículo científico publicado en 2011

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids.

artículo científico publicado en 2016

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

artículo científico publicado en 2022

In silico Design, Virtual Screening and Synthesis of Novel Electrolytic Solvents

scientific article published on 05 June 2019

Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules

artículo científico publicado en 2014

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

artículo científico publicado en 2009

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions.

artículo científico publicado en 2012

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

artículo científico publicado en 2015

Local neighborhood behavior in a combinatorial library context

artículo científico publicado en 2011

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds

artículo científico publicado en 2015

Mapping of the Available Chemical Space versus the Chemical Universe of Lead-like Compounds

artículo científico publicado en 2017

Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

artículo científico publicado en 2012

Modelling of ready biodegradability based on combined public and industrial data sources

artículo científico publicado en 2019

Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms.

artículo científico publicado en 2012

Molecular Similarity Perception Based on Machine-Learning Models

artículo científico publicado en 2022

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

artículo científico publicado en 2017

Neighboring Structure Visualization on a Grid-based Layout

artículo científico publicado en 2017

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

artículo científico publicado en 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

artículo científico publicado en 2011

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

artículo científico publicado en 2007

Predicting ligand binding modes from neural networks trained on protein-ligand interaction fingerprints

artículo científico publicado en 2013

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

artículo científico publicado en 2016

Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions

artículo científico publicado en 2018

Prediction of drug induced liver injury using molecular and biological descriptors

artículo científico publicado en 2015

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules

artículo científico publicado en 2015

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

artículo científico publicado en 2018

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

artículo científico publicado en 2016

Publicly available QSPR models for environmental media persistence

artículo científico publicado en 2020

Publicly available models to predict normal boiling point of organic compounds

artículo científico publicado en 2013

QSAR modeling and chemical space analysis of antimalarial compounds

artículo científico publicado en 2017

QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

artículo científico publicado en 2012

QSPR models for bioconcentration factor (BCF): are they able to predict data of industrial interest?

artículo científico publicado en 2019

Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

artículo científico publicado en 2011

Quantitative structure-property relationship modeling: a valuable support in high-throughput screening quality control

artículo científico publicado en 2014

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

artículo científico publicado en 2016

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

artículo científico publicado en 2018

S4MPLE--Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

artículo científico publicado en 2015

Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

scientific article published on 01 July 2019

Simple Ligand-Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison

artículo científico publicado en 2014

Stability constants of complexes of Zn2+, Cd2+, and Hg2+ with organic ligands: QSPR consensus modeling and design of new metal binders

artículo científico publicado en 2011

Stargate GTM: Bridging Descriptor and Activity Spaces

artículo científico publicado en 2015

SynthI: A New Open-Source Tool for Synthon-Based Library Design

artículo científico publicado en 2021

Synthesis and Conformational Analysis of Galactose-Derived Bicyclic Scaffolds

artículo científico publicado en 2006

Synthesis, Conformational Studies and Mannosidase Stability of a Mimic of 1,2-Mannobioside

artículo científico publicado en 2004

The effect of ambient pressure and impactor geometry on low speed penetration of unconsolidated materials

artículo científico publicado en 1999

The use of three-dimensional similarity in assessing the risk of cross-reactivity between carbamazepine and psychotropic drugs

artículo científico publicado en 2014

Transductive Ridge Regression in Structure-Activity Modeling

artículo científico publicado en 2017

Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control

artículo científico publicado en 2020

Using self-organizing maps to accelerate similarity search

artículo científico publicado en 2012

Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents

artículo científico publicado en 2017

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

artículo científico publicado en 2018

Visualization and Analysis of the REACH-chemical Space with Generative Topographic Mapping

artículo científico publicado en 2020

Lista de obras de Gilles Marcou

AntiMalarial Mode of Action (AMMA) Database: Data Selection, Verification and Chemical Space Analysis

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Autoignition temperature: comprehensive data analysis and predictive models

Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set.

Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge

Chemography: Searching for Hidden Treasures

Complexation of Mn2+, Fe2+, Y3+, La3+, Pb2+, and UO22+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Computational chemogenomics: is it more than inductive transfer?

Computer-aided design of new metal binders

Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish

Consensus models to predict oral rat acute toxicity and validation on a dataset coming from the industrial context

Coupling overall rotations with modal dynamics

Data integration and knowledge transfer: application to the tissue: air partition coefficients

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

Do not hesitate to use Tversky-and other hints for successful active analogue searches with feature count descriptors

Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions

Expert system for predicting reaction conditions: the Michael reaction case.

Exploring the natural conformational changes of the C-terminal domain of calmodulin.

First round of a focused library of cholera toxin inhibitors

GTM-Based QSAR Models and Their Applicability Domains.

Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.

Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters

Generative Topographic Mapping of Conformational Space

Generative topographic mapping-based classification models and their applicability domain: application to the biopharmaceutics Drug Disposition Classification System (BDDCS).

Hot-spots-guided receptor-based pharmacophores (HS-Pharm): a knowledge-based approach to identify ligand-anchoring atoms in protein cavities and prioritize structure-based pharmacophores

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

ISIDA Property-Labelled Fragment Descriptors.

In Silico Design of New Ionic Liquids Based on Quantitative Structure−Property Relationship Models of Ionic Liquid Viscosity

In Silico Mining for Antimalarial Structure-Activity Knowledge and Discovery of Novel Antimalarial Curcuminoids.

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

In silico Design, Virtual Screening and Synthesis of Novel Electrolytic Solvents

Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions.

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

Local neighborhood behavior in a combinatorial library context

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds

Mapping of the Available Chemical Space versus the Chemical Universe of Lead-like Compounds

Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

Modelling of ready biodegradability based on combined public and industrial data sources

Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms.

Molecular Similarity Perception Based on Machine-Learning Models

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

Neighboring Structure Visualization on a Grid-based Layout

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

Predicting ligand binding modes from neural networks trained on protein-ligand interaction fingerprints

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

Prediction of Aromatic Hydroxylation Sites for Human CYP1A2 Substrates Using Condensed Graph of Reactions

Prediction of drug induced liver injury using molecular and biological descriptors

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

Publicly available QSPR models for environmental media persistence

Publicly available models to predict normal boiling point of organic compounds

QSAR modeling and chemical space analysis of antimalarial compounds

QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

QSPR models for bioconcentration factor (BCF): are they able to predict data of industrial interest?

Quantitative Structure–Property Relationship (QSPR) Modeling of Normal Boiling Point Temperature and Composition of Binary Azeotropes

Quantitative structure-property relationship modeling: a valuable support in high-throughput screening quality control

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

Rescoring of docking poses under Occam’s Razor: are there simpler solutions?

S4MPLE--Sampler for Multiple Protein-Ligand Entities: Methodology and Rigid-Site Docking Benchmarking

Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra

Simple Ligand-Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparison

Stability constants of complexes of Zn2+, Cd2+, and Hg2+ with organic ligands: QSPR consensus modeling and design of new metal binders

Stargate GTM: Bridging Descriptor and Activity Spaces

SynthI: A New Open-Source Tool for Synthon-Based Library Design

Synthesis and Conformational Analysis of Galactose-Derived Bicyclic Scaffolds

Synthesis, Conformational Studies and Mannosidase Stability of a Mimic of 1,2-Mannobioside

The effect of ambient pressure and impactor geometry on low speed penetration of unconsolidated materials

The use of three-dimensional similarity in assessing the risk of cross-reactivity between carbamazepine and psychotropic drugs

Transductive Ridge Regression in Structure-Activity Modeling

Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control

Using self-organizing maps to accelerate similarity search

Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents

Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

Visualization and Analysis of the REACH-chemical Space with Generative Topographic Mapping