Works by Horvath, Dragos

Results: 59

Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202203431

By:

Boiarska, Zlata;
Pérez‐Peña, Helena;
Abel, Anne‐Catherine;
Marzullo, Paola;
Álvarez‐Bernad, Beatriz;
Bonato, Francesca;
Santini, Benedetta;
Horvath, Dragos;
Lucena‐Agell, Daniel;
Vasile, Francesca;
Sironi, Maurizio;
Díaz, J. Fernando;
Prota, Andrea E.;
Pieraccini, Stefano;
Passarella, Daniele

Publication type:

Article

Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202203431

By:

Boiarska, Zlata;
Pérez‐Peña, Helena;
Abel, Anne‐Catherine;
Marzullo, Paola;
Álvarez‐Bernad, Beatriz;
Bonato, Francesca;
Santini, Benedetta;
Horvath, Dragos;
Lucena‐Agell, Daniel;
Vasile, Francesca;
Sironi, Maurizio;
Díaz, J. Fernando;
Prota, Andrea E.;
Pieraccini, Stefano;
Passarella, Daniele

Publication type:

Article

Front Cover: Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics (Chem. Eur. J. 5/2023).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202300067

By:

Boiarska, Zlata;
Pérez‐Peña, Helena;
Abel, Anne‐Catherine;
Marzullo, Paola;
Álvarez‐Bernad, Beatriz;
Bonato, Francesca;
Santini, Benedetta;
Horvath, Dragos;
Lucena‐Agell, Daniel;
Vasile, Francesca;
Sironi, Maurizio;
Díaz, J. Fernando;
Prota, Andrea E.;
Pieraccini, Stefano;
Passarella, Daniele

Publication type:

Article

Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 5, p. 1, doi. 10.1002/chem.202203431

By:

Boiarska, Zlata;
Pérez‐Peña, Helena;
Abel, Anne‐Catherine;
Marzullo, Paola;
Álvarez‐Bernad, Beatriz;
Bonato, Francesca;
Santini, Benedetta;
Horvath, Dragos;
Lucena‐Agell, Daniel;
Vasile, Francesca;
Sironi, Maurizio;
Díaz, J. Fernando;
Prota, Andrea E.;
Pieraccini, Stefano;
Passarella, Daniele

Publication type:

Article

An Evolutionary Optimizer of libsvm Models.

Published in:

Challenges (20781547), 2014, v. 5, n. 2, p. 450, doi. 10.3390/challe5020450

By:

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

Publication type:

Article

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

Published in:

Molecules, 2022, v. 27, n. 17, p. 5400, doi. 10.3390/molecules27175400

By:

Rayevsky, Alexey V.;
Poturai, Andrii S.;
Kravets, Iryna O.;
Pashenko, Alexander E.;
Borisova, Tatiana A.;
Tolstanova, Ganna M.;
Volochnyuk, Dmitriy M.;
Borysko, Petro O.;
Vadzyuk, Olga B.;
Alieksieieva, Diana O.;
Zabolotna, Yuliana;
Klimchuk, Olga;
Horvath, Dragos;
Marcou, Gilles;
Ryabukhin, Sergey V.;
Varnek, Alexandre

Publication type:

Article

Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1.

Published in:

Molecules, 2019, v. 24, n. 15, p. 2747, doi. 10.3390/molecules24152747

By:

Briand, Eliane;
Thomsen, Ragnar;
Linnet, Kristian;
Rasmussen, Henrik Berg;
Brunak, Søren;
Taboureau, Olivier;
Horvath, Dragos

Publication type:

Article

Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking.

Published in:

Molecules, 2019, v. 24, n. 15, p. 2690, doi. 10.3390/molecules24152690

By:

Bajusz, Dávid;
Rácz, Anita;
Héberger, Károly;
Horvath, Dragos

Publication type:

Article

Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses.

Published in:

Molecules, 2019, v. 24, n. 14, p. 2610, doi. 10.3390/molecules24142610

By:

Jacquemard, Célien;
Tran-Nguyen, Viet-Khoa;
Drwal, Malgorzata N.;
Rognan, Didier;
Kellenberger, Esther;
Horvath, Dragos

Publication type:

Article

Generative Topographic Mapping of the Docking Conformational Space.

Published in:

Molecules, 2019, v. 24, n. 12, p. 2269, doi. 10.3390/molecules24122269

By:

Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

In Silico Peptide Ligation: Iterative Residue Docking and Linking as a New Approach to Predict Protein-Peptide Interactions.

Published in:

Molecules, 2019, v. 24, n. 7, p. 1351, doi. 10.3390/molecules24071351

By:

Diharce, Julien;
Cueto, Mickaël;
Beltramo, Massimiliano;
Aucagne, Vincent;
Bonnet, Pascal;
Horvath, Dragos

Publication type:

Article

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

Published in:

Molecules, 2016, v. 21, n. 7, p. 853, doi. 10.3390/molecules21070853

By:

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

Publication type:

Article

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

Published in:

Molecules, 2015, v. 20, n. 5, p. 8997, doi. 10.3390/molecules20058997

By:

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

Publication type:

Article

Discovery of novel chemical reactions by deep generative recurrent neural network.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-81889-y

By:

Bort, William;
Baskin, Igor I.;
Gimadiev, Timur;
Mukanov, Artem;
Nugmanov, Ramil;
Sidorov, Pavel;
Marcou, Gilles;
Horvath, Dragos;
Klimchuk, Olga;
Madzhidov, Timur;
Varnek, Alexandre

Publication type:

Article

CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without Enumeration.

Published in:

Molecular Informatics, 2025, v. 44, n. 3, p. 1, doi. 10.1002/minf.202400263

By:

Pikalyova, Regina;
Akhmetshin, Tagir;
Horvath, Dragos;
Varnek, Alexandre

Publication type:

Article

From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400265

By:

Orlov, Alexey A.;
Akhmetshin, Tagir N.;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

The freedom space – a new set of commercially available molecules for hit discovery.

Published in:

Molecular Informatics, 2024, v. 43, n. 12, p. 1, doi. 10.1002/minf.202400114

By:

Protopopov, Mykola V.;
Tararina, Valentyna V.;
Bonachera, Fanny;
Dzyuba, Igor M.;
Kapeliukha, Anna;
Hlotov, Serhii;
Chuk, Oleksii;
Marcou, Gilles;
Klimchuk, Olga;
Horvath, Dragos;
Yeghyan, Erik;
Savych, Olena;
Tarkhanova, Olga O.;
Varnek, Alexandre;
Moroz, Yurii S.

Publication type:

Article

Predicting S. aureus antimicrobial resistance with interpretable genomic space maps.

Published in:

Molecular Informatics, 2024, v. 43, n. 5, p. 1, doi. 10.1002/minf.202300263

By:

Pikalyova, Karina;
Orlov, Alexey;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

French dispatch: GTM‐based analysis of the Chimiothèque Nationale Chemical Space.

Published in:

Molecular Informatics, 2023, v. 42, n. 4, p. 1, doi. 10.1002/minf.202200208

By:

Oleneva, Polina;
Zabolotna, Yuliana;
Horvath, Dragos;
Marcou, Gilles;
Bonachera, Fanny;
Varnek, Alexandre

Publication type:

Article

Exploration of the Chemical Space of DNA‐encoded Libraries.

Published in:

Molecular Informatics, 2022, v. 41, n. 6, p. 1, doi. 10.1002/minf.202100289

By:

Pikalyova, Regina;
Zabolotna, Yuliana;
Volochnyuk, Dmitriy M.;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

NP Navigator: A New Look at the Natural Product Chemical Space.

Published in:

Molecular Informatics, 2021, v. 40, n. 9, p. 1, doi. 10.1002/minf.202100068

By:

Zabolotna, Yuliana;
Ertl, Peter;
Horvath, Dragos;
Bonachera, Fanny;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

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

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000080

By:

Horvath, Dragos;
Orlov, Alexey;
Osolodkin, Dmitry I.;
Ishmukhametov, Aydar A.;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

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

Published in:

Molecular Informatics, 2020, v. 39, n. 12, p. 1, doi. 10.1002/minf.202000009

By:

Lin, Arkadii;
Baskin, Igor I.;
Marcou, Gilles;
Horvath, Dragos;
Beck, Bernd;
Varnek, Alexandre

Publication type:

Article

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

Published in:

Molecular Informatics, 2020, v. 39, n. 6, p. 1, doi. 10.1002/minf.201900170

By:

Shibayama, Shojiro;
Marcou, Gilles;
Horvath, Dragos;
Baskin, Igor I.;
Funatsu, Kimito;
Varnek, Alexandre

Publication type:

Article

Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds.

Published in:

Molecular Informatics, 2019, v. 38, n. 5, p. N.PAG, doi. 10.1002/minf.201800166

By:

Orlov, Alexey A.;
Khvatov, Evgeny V.;
Koruchekov, Alexander A.;
Nikitina, Anastasia A.;
Zolotareva, Anastasia D.;
Eletskaya, Anastasia A.;
Kozlovskaya, Liubov I.;
Palyulin, Vladimir A.;
Horvath, Dragos;
Osolodkin, Dmitry I.;
Varnek, Alexandre

Publication type:

Article

Predictive Models for Kinetic Parameters of Cycloaddition Reactions.

Published in:

Molecular Informatics, 2019, v. 38, n. 1/2, p. N.PAG, doi. 10.1002/minf.201800077

By:

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

Publication type:

Article

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

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800056

By:

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

Publication type:

Article

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

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800021

By:

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

Publication type:

Article

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700115

By:

Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Transductive Ridge Regression in Structure‐activity Modeling.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700112

By:

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

Publication type:

Article

Generative Topographic Mapping of Conformational Space.

Published in:

Molecular Informatics, 2017, v. 36, n. 10, p. n/a, doi. 10.1002/minf.201700036

By:

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

Publication type:

Article

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

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 629, doi. 10.1002/minf.201600070

By:

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

Publication type:

Article

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

Published in:

Molecular Informatics, 2016, v. 35, n. 2, p. 70, doi. 10.1002/minf.201500116

By:

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

Publication type:

Article

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

Published in:

Molecular Informatics, 2014, v. 33, n. 6/7, p. 477, doi. 10.1002/minf.201400032

By:

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

Publication type:

Article

QSAR Modelling of CYP3A4 Inhibition as a Screening Tool in the Context of DrugDrug Interaction Studies.

Published in:

Molecular Informatics, 2012, v. 31, n. 9, p. 669, doi. 10.1002/minf.201200004

By:

Hamon, Véronique;
Horvath, Dragos;
Gaudin, Cédric;
Desrivot, Julie;
Junges, Céline;
Arrault, Alban;
Bertrand, Marc;
Vayer, Philippe

Publication type:

Article

Computational Approaches in Chemoinformatics and Bioinformatics.

Published in:

Molecular Informatics, 2012, v. 31, n. 5, p. 399, doi. 10.1002/minf.201280001

By:

Horvath, Dragos

Publication type:

Article

ISIDA Property-Labelled Fragment Descriptors.

Published in:

Molecular Informatics, 2010, v. 29, n. 12, p. 855, doi. 10.1002/minf.201000099

By:

Ruggiu, Fiorella;
Marcou, Gilles;
Varnek, Alexandre;
Horvath, Dragos

Publication type:

Article

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project.

Published in:

Environmental Health Perspectives, 2016, v. 124, n. 7, p. 1023, doi. 10.1289/ehp.1510267

By:

Mansouri, Kamel;
Abdelaziz, Ahmed;
Rybacka, Aleksandra;
Roncaglioni, Alessandra;
Tropsha, Alexander;
Varnek, Alexandre;
Zakharov, Alexey;
Worth, Andrew;
Richard, Ann M.;
Grulke, Christopher M.;
Trisciuzzi, Daniela;
Fourches, Denis;
Horvath, Dragos;
Benfenati, Emilio;
Muratov, Eugene;
Wedebye, Eva Bay;
Grisoni, Francesca;
Mangiatordi, Giuseppe F.;
Incisivo, Giuseppina M.;
Huixiao Hong

Publication type:

Article

Diversifying chemical libraries with generative topographic mapping.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 7, p. 805, doi. 10.1007/s10822-019-00215-x

By:

Lin, Arkadii;
Beck, Bernd;
Horvath, Dragos;
Marcou, Gilles;
Varnek, Alexandre

Publication type:

Article

Multi-task generative topographic mapping in virtual screening.

Published in:

Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 3, p. 331, doi. 10.1007/s10822-019-00188-x

By:

Lin, Arkadii;
Horvath, Dragos;
Marcou, Gilles;
Beck, Bernd;
Varnek, Alexandre

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 9, p. 877, doi. 10.1007/s10822-018-0155-5

By:

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

Publication type:

Article

From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 11, p. 961, doi. 10.1007/s10822-017-0070-1

By:

Kayastha, Shilva;
Kunimoto, Ryo;
Horvath, Dragos;
Varnek, Alexandre;
Bajorath, Jürgen

Publication type:

Article

QSAR modeling and chemical space analysis of antimalarial compounds.

Published in:

Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 5, p. 441, doi. 10.1007/s10822-017-0019-4

By:

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

Publication type:

Article

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

Published in:

Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 12, p. 1087, doi. 10.1007/s10822-015-9882-z

By:

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

Publication type:

Article

Computational chemogenomics: Is it more than inductive transfer?

Published in:

Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 6, p. 597, doi. 10.1007/s10822-014-9743-1

By:

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

Publication type:

Article

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

Published in:

ChemMedChem, 2018, v. 13, n. 6, p. 540, doi. 10.1002/cmdc.201700561

By:

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

Publication type:

Article

IN SEARCH FOR SELECTIVE ACE2 BINDING CHEMICAL PROBES.

Published in:

Physiological Journal / Fiziologichnyi Zhurnal, 2022, v. 68, p. 58

By:

Rayevsky, Alex V.;
Poturai, Andrii S.;
Kravets, Iryna O.;
Pashenko, Alexander E.;
Borisova, Tatiana A.;
Tolstanova, Ganna M.;
Volochnyuk, Dmitriy M.;
Borysko, Petro O.;
Vadzyuk, Olga B.;
Alieksieieva, Diana O.;
Zabolotna, Yuliana;
Horvath, Dragos;
Ryabukhin, Sergey V.;
Varnek, Alexandre

Publication type:

Article

Redox Polypharmacology as an Emerging Strategy to Combat Malarial Parasites.

Published in:

ChemMedChem, 2016, v. 11, n. 12, p. 1339, doi. 10.1002/cmdc.201600009

By:

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

Publication type:

Article

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

Published in:

ChemMedChem, 2014, v. 9, n. 10, p. 2309, doi. 10.1002/cmdc.201402126

By:

Horvath, Dragos;
Lisurek, Michael;
Rupp, Bernd;
Kühne, Ronald;
Specker, Edgar;
von Kries, Jens;
Rognan, Didier;
Andersson, C. David;
Almqvist, Fredrik;
Elofsson, Mikael;
Enqvist, Per‐Anders;
Gustavsson, Anna‐Lena;
Remez, Nikita;
Mestres, Jordi;
Marcou, Gilles;
Varnek, Alexander;
Hibert, Marcel;
Quintana, Jordi;
Frank, Ronald

Publication type:

Article

Development and Validation of a Pharmacophore-Based QSAR Model for the Prediction of CNS Activity.

Published in:

ChemMedChem, 2009, v. 4, n. 2, p. 204, doi. 10.1002/cmdc.200800282

By:

Gozalbes, Rafael;
Barbosa, Frédérique;
Nicolaï, Eric;
Horvath, Dragos;
Froloff, Nicolas

Publication type:

Article