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1

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

Zhenin, Michael, Bahia, Malkeet Singh, Marcou, Gilles, Varnek, Alexandre, Senderowitz, Hanoch, Horvath, Dragos

Journal:

Journal of Computer-Aided Molecular Design

Année:

2018

Langue:

english

Fichier:

PDF, 1.24 MB

english, 2018

2

Electrochemical Properties of Substituted 2-Methyl-1,4-Naphthoquinones: Redox Behavior Predictions

Elhabiri, Mourad, Sidorov, Pavel, Cesar-Rodo, Elena, Marcou, Gilles, Lanfranchi, Don Antoine, Davioud-Charvet, Elisabeth, Horvath, Dragos, Varnek, Alexandre

Journal:

Chemistry - A European Journal

Année:

2015

Langue:

english

Fichier:

PDF, 662 KB

english, 2015

3

An Evolutionary Optimizer of libsvm Models

Horvath, Dragos, Brown, J., Marcou, Gilles, Varnek, Alexandre

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 452 KB

english, 2014

4

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

Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2020

Fichier:

PDF, 2.62 MB

2020

5

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

Silvia Mari, Helena Posteri, Gilles Marcou, Donatella Potenza, Fabrizio Micheli, F. Javier Cañada, Jesus Jimenez-Barbero, Anna Bernardi

Journal:

European Journal of Organic Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 202 KB

english, 2004

6

Synthesis and Conformational Analysis of Galactose-Derived Bicyclic Scaffolds

Silvia Mari, F. Javier Cañada, Jesús Jiménez-Barbero, Anna Bernardi, Gilles Marcou, Ilaria Motto, Ingrid Velter, Francesco Nicotra, Barbara La Ferla

Journal:

European Journal of Organic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 171 KB

english, 2006

7

ISIDA Property-Labelled Fragment Descriptors

Fiorella Ruggiu, Gilles Marcou, Alexandre Varnek, Dragos Horvath

Journal:

Molecular Informatics

Année:

2010

Langue:

english

Fichier:

PDF, 804 KB

english, 2010

8

A unified approach to the applicability domain problem of QSAR models

Dragos Horvath, Gilles Marcou, Alexandre Varnek

Journal:

Journal of Cheminformatics

Année:

2010

Langue:

english

Fichier:

PDF, 146 KB

english, 2010

9

Local neighborhood behavior in a combinatorial library context

Dragos Horvath, Christian Koch, Gisbert Schneider, Gilles Marcou, Alexandre Varnek

Journal:

Journal of Computer-Aided Molecular Design

Année:

2011

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2011

10

First round of a focused library of cholera toxin inhibitors

Črtomir Podlipnik, Ingrid Velter, Barbara La Ferla, Gilles Marcou, Laura Belvisi, Francesco Nicotra, Anna Bernardi

Journal:

Carbohydrate Research

Année:

2007

Langue:

english

Fichier:

PDF, 453 KB

english, 2007

11

Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints

Marcou, Gilles, Rognan, Didier

Journal:

Journal of Chemical Information and Modeling

Année:

2007

Langue:

english

Fichier:

PDF, 896 KB

english, 2007

12

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

Vitaly Solov’ev, Igor Sukhno, Vladimir Buzko, Aleksey Polushin, Gilles Marcou, Aslan Tsivadze, Alexandre Varnek

Journal:

Journal of Inclusion Phenomena and Macrocyclic Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2012

13

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

de Luca, Aurélie, Horvath, Dragos, Marcou, Gilles, Solov’ev, Vitaly, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2012

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2012

14

Complexation of Mn 2+ , Fe 2+ , Y 3+ , La 3+ , Pb 2+ , and UO 22+ with Organic Ligands: QSPR Ensemble Modeling of Stability Constants

Solov’ev, Vitaly, Marcou, Gilles, Tsivadze, Aslan, Varnek, Alexandre

Journal:

Industrial & Engineering Chemistry Research

Année:

2012

Langue:

english

Fichier:

PDF, 461 KB

english, 2012

15

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

Solov’ev, Vitaly P., Oprisiu, Ioana, Marcou, Gilles, Varnek, Alexandre

Journal:

Industrial & Engineering Chemistry Research

Année:

2011

Langue:

english

Fichier:

PDF, 853 KB

english, 2011

16

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

Muller, Christophe, Marcou, Gilles, Horvath, Dragos, Aires-de-Sousa, João, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2012

Langue:

english

Fichier:

PDF, 814 KB

english, 2012

17

Using self-organizing maps to accelerate similarity search

Fanny Bonachera, Gilles Marcou, Natalia Kireeva, Alexandre Varnek, Dragos Horvath

Journal:

Bioorganic & Medicinal Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2012

18

Publicly available models to predict normal boiling point of organic compounds

Oprisiu, Ioana, Marcou, Gilles, Horvath, Dragos, Brunel, Damien Bernard, Rivollet, Fabien, Varnek, Alexandre

Journal:

Thermochimica Acta

Année:

2013

Langue:

english

Fichier:

PDF, 983 KB

english, 2013

19

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

Chupakhin, Vladimir, Marcou, Gilles, Baskin, Igor, Varnek, Alexandre, Rognan, Didier

Journal:

Journal of Chemical Information and Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 653 KB

english, 2013

20

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

Barillari, Caterina, Marcou, Gilles, Rognan, Didier

Journal:

Journal of Chemical Information and Modeling

Année:

2008

Langue:

english

Fichier:

PDF, 3.07 MB

english, 2008

21

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

Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 1.49 MB

english, 2013

22

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

Gaspar, Héléna A., Marcou, Gilles, Horvath, Dragos, Arault, Alban, Lozano, Sylvain, Vayer, Philippe, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2013

Langue:

english

Fichier:

PDF, 967 KB

english, 2013

23

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

Louarn, Eric, Barbaud, Annick, Trechot, Philippe, Marcou, Gilles, Lepoittevin, Jean-Pierre

Journal:

European Journal of Clinical Pharmacology

Année:

2014

Langue:

english

Fichier:

PDF, 202 KB

english, 2014

24

Computational chemogenomics: Is it more than inductive transfer?

Brown, J. B., Okuno, Yasushi, Marcou, Gilles, Varnek, Alexandre, Horvath, Dragos

Journal:

Journal of Computer-Aided Molecular Design

Année:

2014

Langue:

english

Fichier:

PDF, 1.52 MB

english, 2014

25

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

Dragos, Horvath, Gilles, Marcou, Alexandre, Varnek

Journal:

Journal of Chemical Information and Modeling

Année:

2009

Langue:

english

Fichier:

PDF, 3.58 MB

english, 2009

26

Quantitative Structure–Property Relationship Modeling: A Valuable Support in High-Throughput Screening Quality Control

Ruggiu, Fiorella, Gizzi, Patrick, Galzi, Jean-Luc, Hibert, Marcel, Haiech, Jacques, Baskin, Igor, Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre

Journal:

Analytical Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 2.87 MB

english, 2014

27

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

Chupakhin, Vladimir, Marcou, Gilles, Gaspar, Helena, Varnek, Alexandre

Journal:

Computational and Structural Biotechnology Journal

Année:

2014

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2014

28

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

Varnek, Alexandre, Gaudin, Cédric, Marcou, Gilles, Baskin, Igor, Pandey, Anil Kumar, Tetko, Igor V.

Journal:

Journal of Chemical Information and Modeling

Année:

2009

Langue:

english

Fichier:

PDF, 2.57 MB

english, 2009

29

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

Ruggiu, Fiorella, Solov'ev, Vitaly, Marcou, Gilles, Horvath, Dragos, Graton, Jérôme, Le Questel, Jean-Yves, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2014

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2014

30

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

Gaspar, Héléna A., Baskin, Igor I., Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2015

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2015

31

Stargate GTM: bridging descriptor and activity spaces.

Gaspar, Helena Alexandra, Baskin, Igor, Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2015

Langue:

english

Fichier:

PDF, 1.66 MB

english, 2015

32

Kernel Target Alignment Parameter – a New Modelability Measure for Regression Tasks

Marcou, Gilles Gérard, Horvath, Dragos, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2015

Langue:

english

Fichier:

PDF, 933 KB

english, 2015

33

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

Sidorov, Pavel, Gaspar, Helena, Marcou, Gilles, Varnek, Alexandre, Horvath, Dragos

Journal:

Journal of Computer-Aided Molecular Design

Année:

2015

Langue:

english

Fichier:

PDF, 3.66 MB

english, 2015

34

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites

Sidorov, Pavel, Desta, Israel, Chessé, Matthieu, Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre, Davioud-Charvet, Elisabeth, Elhabiri, Mourad

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.83 MB

english, 2016

35

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

Glavatskikh, Marta, Madzhidov, Timur, Solov'ev, Vitaly, Marcou, Gilles, Horvath, Dragos, Graton, Jérôme, Le Questel, Jean-Yves, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2016

Langue:

english

Fichier:

PDF, 696 KB

english, 2016

36

Chemical space mapping and structure-activity analysis of the ChEMBL antiviral compound set

Klimenko, Kyrylo, Marcou, Gilles Gérard, Horvath, Dragos, Varnek, Alexandre

Journal:

Journal of Chemical Information and Modeling

Année:

2016

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2016

37

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

Glavatskikh, Marta, Madzhidov, Timur, Solov'ev, Vitaly, Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2016

Langue:

english

Fichier:

PDF, 544 KB

english, 2016

38

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

Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre, Kayastha, Shilva, de la Vega de León, Antonio, Bajorath, Jürgen

Journal:

Journal of Chemical Information and Modeling

Année:

2016

Langue:

english

Fichier:

PDF, 1.24 MB

english, 2016

39

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

Gimadiev, Timur R., Madzhidov, Timur I., Marcou, Gilles, Varnek, Alexandre

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.39 MB

english, 2016

40

QSAR modeling and chemical space analysis of antimalarial compounds

Sidorov, Pavel, Viira, Birgit, Davioud-Charvet, Elisabeth, Maran, Uko, Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

Journal:

Journal of Computer-Aided Molecular Design

Année:

2017

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2017

41

Generative Topographic Mapping of Conformational Space

Horvath, Dragos, Baskin, Igor, Marcou, Gilles, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2017

Langue:

english

Fichier:

PDF, 7.30 MB

english, 2017

42

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

Klimenko, Kyrylo, Lyakhov, Sergey, Shibinskaya, Marina, Karpenko, Alexander, Marcou, Gilles, Horvath, Dragos, Zenkova, Marina, Goncharova, Elena, Amirkhanov, Rinat, Krysko, Andrei, Andronati, Sergei,

Journal:

Bioorganic & Medicinal Chemistry Letters

Année:

2017

Langue:

english

Fichier:

PDF, 883 KB

english, 2017

43

Transductive Ridge Regression in Structure-Activity Modeling

Marcou, Gilles, Delouis, Grace, Mokshyna, Olena, Horvath, Dragos, Lachiche, Nicolas, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2017

Langue:

english

Fichier:

PDF, 1.89 MB

english, 2017

44

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

Lin, Arkadii, Horvath, Dragos, Afonina, Valentina, Marcou, Gilles, Jean-Louis, Reymond, Varnek, Alexandre

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 2.59 MB

english, 2017

45

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2017

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2017

46

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

Sidorov, Pavel, Davioud-Charvet, Elisabeth, Marcou, Gilles, Horvath, Dragos, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2018

Langue:

english

Fichier:

PDF, 1.28 MB

english, 2018

47

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

Hoffer, Laurent, Chira, Camelia, Marcou, Gilles, Varnek, Alexandre, Horvath, Dragos

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 3.56 MB

english, 2015

48

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

Viira, Birgit, Gendron, Thibault, Lanfranchi, Don, Cojean, Sandrine, Horvath, Dragos, Marcou, Gilles, Varnek, Alexandre, Maes, Louis, Maran, Uko, Loiseau, Philippe, Davioud-Charvet, Elisabeth

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.30 MB

english, 2016

49

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

Glavatskikh, Marta, Madzhidov, Timur, Baskin, Igor I., Horvath, Dragos, Nugmanov, Ramil, Gimadiev, Timur, Marcou, Gilles, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2018

Langue:

english

Fichier:

PDF, 1.46 MB

english, 2018

50

Predictive Models for Kinetic Parameters of Cycloaddition Reactions

Glavatskikh, Marta, Madzhidov, Timur, Horvath, Dragos, Nugmanov, Ramil, Gimadiev, Timur, Malakhova, Daria, Marcou, Gilles, Varnek, Alexandre

Journal:

Molecular Informatics

Année:

2018

Langue:

english

Fichier:

PDF, 2.31 MB

english, 2018