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List of works by Gilles Marcou

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

scientific article published on 27 December 2010

Autoignition temperature: comprehensive data analysis and predictive models

scientific article published on 10 July 2020

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

scientific article published on 13 July 2016

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

scientific article

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

scientific article published on 2 October 2012

Computational chemogenomics: is it more than inductive transfer?

scientific article published on 27 April 2014

Computer-aided design of new metal binders

scientific article published in January 2008

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

scientific article published on 17 August 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

scientific article published on 5 June 2001

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

scientific article published in 2009

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

scientific article published on 15 July 2014

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

scientific article published on 13 June 2013

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

scientific article published on 30 December 2014

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

scientific article published on 3 February 2015

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

scientific article published on 23 September 2002

First round of a focused library of cholera toxin inhibitors

scientific article published on 9 June 2007

GTM-Based QSAR Models and Their Applicability Domains.

scientific article published on 3 February 2015

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

scientific article

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

scientific article published on 5 September 2016

Generative Topographic Mapping of Conformational Space

scientific article published on 19 April 2017

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

scientific article published on 9 December 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

scientific article published on 21 June 2008

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

scientific article published in September 2008

ISIDA Property-Labelled Fragment Descriptors.

scientific article published on 9 December 2010

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

scientific article published on 13 January 2011

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

scientific article published on 29 June 2016

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

scientific article published in 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

scientific article published in June 2014

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

scientific article published in January 2009

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

scientific article published on 21 August 2012

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

scientific article published on 16 December 2015

Local neighborhood behavior in a combinatorial library context

scientific article published on 12 February 2011

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

scientific article published on 12 November 2015

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

scientific article published on 20 November 2017

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

scientific article published on 4 September 2012

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

scientific article published on 20 December 2019

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

scientific article published on 5 December 2012

Molecular Similarity Perception Based on Machine-Learning Models

scientific article published in 2022

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

scientific article published on 18 December 2017

Neighboring Structure Visualization on a Grid-based Layout

scientific article published on 13 September 2017

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

scientific article (publication date: June 2011)

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

scientific article published in 2011

Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

scientific article published in January 2007

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

scientific article published on 29 March 2013

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

scientific article published on 26 August 2016

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

scientific article published on 16 January 2018

Prediction of drug induced liver injury using molecular and biological descriptors

scientific article published on January 2015

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

scientific article published on 25 November 2015

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

scientific article published on 22 August 2018

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

scientific article published on 16 August 2016

Publicly available QSPR models for environmental media persistence

scientific article published on 26 June 2020

Publicly available models to predict normal boiling point of organic compounds

scientific article published in February 2013

QSAR modeling and chemical space analysis of antimalarial compounds

scientific article

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

scientific article published on 6 July 2012

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

scientific article published on 01 July 2019

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

scientific article published on 21 December 2011

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

scientific article published on 12 February 2014

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

scientific article published on 7 March 2016

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

scientific article published in September 2018

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

scientific article published on 19 May 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

scientific article published on 11 June 2014

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

scientific article published on 21 May 2011

Stargate GTM: Bridging Descriptor and Activity Spaces

scientific article published on 12 October 2015

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

scientific article published in 2021

Synthesis and Conformational Analysis of Galactose-Derived Bicyclic Scaffolds

scientific article published in July 2006

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

scientific article published in December 2004

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

scientific article published in January 1999

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

scientific article published on 10 January 2014

Transductive Ridge Regression in Structure-Activity Modeling

scientific article published on 2 November 2017

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

scientific article published on 10 November 2020

Using self-organizing maps to accelerate similarity search

scientific article published on 21 April 2012

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

scientific article published on 13 June 2017

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

scientific article published on 24 July 2018

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

scientific article published on 24 November 2020

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