Gilles Marcou

发表

QSPR modelling -a valuable support in HTS quality control

Fiorella Ruggiu, Patrick Gizzi, Jean-Luc Galzi, 2014 .

Diversifying chemical libraries with generative topographic mapping

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2019, Journal of Computer-Aided Molecular Design.

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2016, J. Chem. Inf. Model..

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, Journal of Computer-Aided Molecular Design.

QSAR modeling and chemical space analysis of antimalarial compounds

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2017, Journal of Computer-Aided Molecular Design.

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

Gilles Marcou, Caterina Barillari, Didier Rognan, 2008, J. Chem. Inf. Model..

Generative Topographic Mapping of Conformational Space

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2017, Molecular informatics.

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

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2012, J. Chem. Inf. Model..

Relational Chemical Databases

Gilles Marcou, Alexandre Varnek, 2017 .

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

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2016, J. Chem. Inf. Model..

Stargate GTM: Bridging Descriptor and Activity Spaces

Igor I. Baskin, Gilles Marcou, Alexandre Varnek, 2015, J. Chem. Inf. Model..

Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms

Dragos Horvath, Gilles Marcou, Christophe Muller, 2012, J. Chem. Inf. Model..

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

Igor V. Tetko, Antony J. Williams, Artem Cherkasov, 2011, J. Cheminformatics.

Cross-Validation and the Variable Selection Bias

Igor I. Baskin, Gilles Marcou, Alexandre Varnek, 2017 .

Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2013, J. Chem. Inf. Model..

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

Gilles Marcou, Alexandre Varnek, Timur I. Madzhidov, 2016 .

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2009, J. Chem. Inf. Model..

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, J. Chem. Inf. Model..

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

Igor V. Tetko, Antony J. Williams, Artem Cherkasov, 2011, J. Comput. Aided Mol. Des..

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, J. Chem. Inf. Model..

Transductive Ridge Regression in Structure‐activity Modeling

Nicolas Lachiche, Dragos Horvath, Gilles Marcou, 2018, Molecular informatics.

Generative Topographic Mapping Approach to Chemical Space Analysis

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2017 .

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping

Dragos Horvath, Gilles Marcou, Igor I Baskin, 2019, J. Chem. Inf. Model..

Benchmarking Machine‐Learning Methods

Igor I. Baskin, Dragos Horvath, Gilles Marcou, 2017 .

Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?

Jürgen Bajorath, Dragos Horvath, Gilles Marcou, 2018, J. Chem. Inf. Model..

Parallel Generative Topographic Mapping: An Efficient Approach for Big Data Handling

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Molecular informatics.

Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints

Gilles Marcou, Didier Rognan, D. Rognan, 2007, J. Chem. Inf. Model..

Generative Topographic Mapping of the Docking Conformational Space

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2019, Molecules.

Local neighborhood behavior in a combinatorial library context

Gilles Marcou, Gisbert Schneider, Alexandre Varnek, 2011, J. Comput. Aided Mol. Des..

A Chemographic Audit of anti‐Coronavirus Structure‐Activity Information from Public Databases (ChEMBL)

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Molecular informatics.

Random Subspaces and Random Forest

Igor I. Baskin, Gilles Marcou, Alexandre Varnek, 2017 .

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

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2018, Journal of Computer-Aided Molecular Design.

A unified approach to the applicability domain problem of QSAR models

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2010, J. Cheminformatics.

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

Igor V. Tetko, Artem Cherkasov, Klaus-Robert Müller, 2010, J. Chem. Inf. Model..

Multi-task generative topographic mapping in virtual screening

Bernd Beck, Gilles Marcou, Alexandre Varnek, 2019, Journal of Computer-Aided Molecular Design.

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2018, Molecular informatics.

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

Dragos Horvath, Gilles Marcou, Camelia Chira, 2015, Molecules.

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

Igor V. Tetko, Igor I. Baskin, Gilles Marcou, 2009, J. Chem. Inf. Model..

Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS)

Alban Arrault, Philippe Vayer, Dragos Horvath, 2013, J. Chem. Inf. Model..

Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset

Nicolas Lachiche, Gilles Marcou, Alexandre Varnek, 2010, J. Cheminformatics.

Bagging and Boosting of Classification Models

Igor I. Baskin, Dragos Horvath, Gilles Marcou, 2017 .

Application of the mol2vec Technology to Large‐size Data Visualization and Analysis

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Molecular informatics.

An Evolutionary Optimizer of libsvm Models

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2014 .

Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints

Igor I. Baskin, Gilles Marcou, Vladimir I. Chupakhin, 2013, J. Chem. Inf. Model..

Bagging and Boosting of Regression Models

Igor I. Baskin, Dragos Horvath, Gilles Marcou, 2017 .

Computational chemogenomics: Is it more than inductive transfer?

Gilles Marcou, Alexandre Varnek, Dragos Horvath, 2014, Journal of Computer-Aided Molecular Design.

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Journal of chemical information and modeling.

Instability of Interpretable Rules

Igor I. Baskin, Gilles Marcou, Alexandre Varnek, 2017 .

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

Jürgen Bajorath, Gilles Marcou, Alexandre Varnek, 2016, J. Chem. Inf. Model..

Chemography: Searching for Hidden Treasures

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, J. Chem. Inf. Model..

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2021, J. Chem. Inf. Model..

Exploration of the Chemical Space of DNA‐encoded Libraries

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2021, Molecular informatics.

A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2021, J. Chem. Inf. Model..

Mapping of the Available Chemical Space versus the Chemical Universe of Lead‐Like Compounds

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2018, ChemMedChem.

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

Marta Glavatskikh, Dragos Horvath, Gilles Marcou, 2016, Molecular informatics.

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2018, Molecular informatics.

Using self-organizing maps to accelerate similarity search.

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2012, Bioorganic & medicinal chemistry.

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, Chemistry.

Prediction of drug induced liver injury using molecular and biological descriptors.

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, Combinatorial chemistry & high throughput screening.

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

Fiorella Ruggiu, Dragos Horvath, Gilles Marcou, 2014, Molecular informatics.

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

Gilles Marcou, Alexandre Varnek, Héléna A. Gaspar, 2014, Computational and structural biotechnology journal.

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

Fiorella Ruggiu, Patrick Gizzi, Jacques Haiech, 2014, Analytical chemistry.

Design of a General‐Purpose European Compound Screening Library for EU‐OPENSCREEN

Dragos Horvath, Gilles Marcou, Jordi Mestres, 2014, ChemMedChem.