Gilles Marcou

Orcid: 0000-0003-1676-6708

According to our database1, Gilles Marcou authored at least 41 papers between 2007 and 2023.

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Bibliography

2023
Meta-GTM: Visualization and Analysis of the Chemical Library Space.
J. Chem. Inf. Model., September, 2023

GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design.
J. Chem. Inf. Model., August, 2023

Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case.
J. Chem. Inf. Model., July, 2023

2022
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry.
J. Chem. Inf. Model., 2022

SynthI: A New Open-Source Tool for Synthon-Based Library Design.
J. Chem. Inf. Model., 2022

Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery.
J. Chem. Inf. Model., 2022

Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.
J. Chem. Inf. Model., 2022

Implementation of a soft grading system for chemistry in a Moodle plugin.
J. Cheminformatics, 2022

HIV-1 drug resistance profiling using amino acid sequence space cartography.
Bioinform., 2022

2021
Chemography: Searching for Hidden Treasures.
J. Chem. Inf. Model., 2021

2020
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control.
J. Chem. Inf. Model., 2020

"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry.
J. Chem. Inf. Model., 2020

Diversifying chemical libraries with generative topographic mapping.
J. Comput. Aided Mol. Des., 2020

2019
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.
J. Chem. Inf. Model., 2019

Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?
J. Chem. Inf. Model., 2019

Multi-task generative topographic mapping in virtual screening.
J. Comput. Aided Mol. Des., 2019

2018
Rescoring of docking poses under Occam's Razor: are there simpler solutions?
J. Comput. Aided Mol. Des., 2018

2017
QSAR modeling and chemical space analysis of antimalarial compounds.
J. Comput. Aided Mol. Des., 2017

2016
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks.
J. Chem. Inf. Model., 2016

Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set.
J. Chem. Inf. Model., 2016

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression.
J. Chem. Inf. Model., 2016

2015
Expert System for Predicting Reaction Conditions: The Michael Reaction Case.
J. Chem. Inf. Model., 2015

Stargate GTM: Bridging Descriptor and Activity Spaces.
J. Chem. Inf. Model., 2015

Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge.
J. Chem. Inf. Model., 2015

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds.
J. Comput. Aided Mol. Des., 2015

2014
Computational chemogenomics: Is it more than inductive transfer?
J. Comput. Aided Mol. Des., 2014

2013
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors.
J. Chem. Inf. Model., 2013

Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS).
J. Chem. Inf. Model., 2013

Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints.
J. Chem. Inf. Model., 2013

2012
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms.
J. Chem. Inf. Model., 2012

Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches.
J. Chem. Inf. Model., 2012

2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics, 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des., 2011

Local neighborhood behavior in a combinatorial library context.
J. Comput. Aided Mol. Des., 2011

2010
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.
J. Chem. Inf. Model., 2010

Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset.
J. Cheminformatics, 2010

A unified approach to the applicability domain problem of QSAR models.
J. Cheminformatics, 2010

2009
Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients.
J. Chem. Inf. Model., 2009

Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models.
J. Chem. Inf. Model., 2009

2008
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.
J. Chem. Inf. Model., 2008

2007
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints.
J. Chem. Inf. Model., 2007


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