Dragos Horvath

58 papers B 3C 1Journal 51Unranked 3
YearRankTypeTitle / Venue / Authors
2026 J jnl
Design of Highly Potent Antibiofilm, Antimicrobial Peptides Using Explainable Artificial Intelligence.
J. Chem. Inf. Model.
Karina Pikalyova, Tagir Akhmetshin, Alexey A. Orlov, Evan F. Haney, Noushin Akhoundsadegh, Jiaying You, Robert E. W. Hancock, Dragos Horvath, Gilles Marcou, Artem Cherkasov, Alexandre Varnek
2025 J jnl
Higher education in chemoinformatics: achievements and challenges.
J. Cheminformatics
Alexandre Varnek, Gilles Marcou, Dragos Horvath
2024 — conf
Combinatorial Library Neural Network (CoLiNN) for Combinatorial Library Visualization Without Compound Enumeration.
ICANN (10)
Regina Pikalyova, Tagir Akhmetshin, Dragos Horvath, Alexandre Varnek
2024 — conf
De Novo Drug Design - Do We Really Want to Be "Original"? - A Real-world Case Study on Colchicine-Site Tubulin Binders.
ICANN (10)
Maxim Shevelev, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2023 J jnl
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case.
J. Chem. Inf. Model.
Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2023 J jnl
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design.
J. Chem. Inf. Model.
Giuseppe Lamanna, Pietro Delre, Gilles Marcou, Michele Saviano, Alexandre Varnek, Dragos Horvath, Giuseppe Felice Mangiatordi
2023 J jnl
Meta-GTM: Visualization and Analysis of the Chemical Library Space.
J. Chem. Inf. Model.
Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2022 J jnl
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry.
J. Chem. Inf. Model.
Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin, Dragos Horvath, Konstantin S. Gavrilenko, Gilles Marcou, Yurii S. Moroz, Oleksandr Oksiuta, Alexandre Varnek
2022 J jnl
Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery.
J. Chem. Inf. Model.
Yuliana Zabolotna, Fanny Bonachéra, Dragos Horvath, Arkadii I. Lin, Gilles Marcou, Olga Klimchuk, Alexandre Varnek
2022 J jnl
HIV-1 drug resistance profiling using amino acid sequence space cartography.
Bioinform.
Karina Pikalyova, Alexey Orlov, Arkadii I. Lin, Olga A. Tarasova, Gilles Marcou, Dragos Horvath, Vladimir Poroikov, Alexandre Varnek
2022 J jnl
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.
J. Chem. Inf. Model.
William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou, Igor I. Baskin, Timur I. Madzhidov, Alexandre Varnek
2022 J jnl
SynthI: A New Open-Source Tool for Synthon-Based Library Design.
J. Chem. Inf. Model.
Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin, Kostiantyn Gavrylenko, Dragos Horvath, Olga Klimchuk, Oleksandr Oksiuta, Gilles Marcou, Alexandre Varnek
2021 J jnl
Chemography: Searching for Hidden Treasures.
J. Chem. Inf. Model.
Yuliana Zabolotna, Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Dmitriy M. Volochnyuk, Alexandre Varnek
2020 J jnl
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry.
J. Chem. Inf. Model.
Dragos Horvath, Gilles Marcou, Alexandre Varnek
2020 J jnl
Diversifying chemical libraries with generative topographic mapping.
J. Comput. Aided Mol. Des.
Arkadii I. Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek
2020 J jnl
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control.
J. Chem. Inf. Model.
Dragos Horvath, Gilles Marcou, Alexandre Varnek
2019 J jnl
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy.
J. Chem. Inf. Model.
Laurent Hoffer, Magali Saez-Ayala, Dragos Horvath, Alexandre Varnek, Xavier Morelli, Philippe Roche
2019 J jnl
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.
J. Chem. Inf. Model.
Boris Sattarov, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, Alexandre Varnek
2019 J jnl
Multi-task generative topographic mapping in virtual screening.
J. Comput. Aided Mol. Des.
Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek
2019 J jnl
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?
J. Chem. Inf. Model.
Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Jürgen Bajorath, Alexandre Varnek
2018 J jnl
Rescoring of docking poses under Occam's Razor: are there simpler solutions?
J. Comput. Aided Mol. Des.
Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou, Alexandre Varnek, Hanoch Senderowitz, Dragos Horvath
2017 J jnl
From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data sets.
J. Comput. Aided Mol. Des.
Shilva Kayastha, Ryo Kunimoto, Dragos Horvath, Alexandre Varnek, Jürgen Bajorath
2017 J jnl
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps.
J. Chem. Inf. Model.
Shilva Kayastha, Dragos Horvath, Erik Gilberg, Michael Gütschow, Jürgen Bajorath, Alexandre Varnek
2017 J jnl
QSAR modeling and chemical space analysis of antimalarial compounds.
J. Comput. Aided Mol. Des.
Pavel Sidorov, Birgit Viira, Elisabeth Davioud-Charvet, Uko Maran, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2016 J jnl
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set.
J. Chem. Inf. Model.
Kyrylo Klimenko, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2016 J jnl
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks.
J. Chem. Inf. Model.
Gilles Marcou, Dragos Horvath, Alexandre Varnek
2016 J jnl
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression.
J. Chem. Inf. Model.
Dragos Horvath, Gilles Marcou, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León, Jürgen Bajorath
2015 J jnl
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge.
J. Chem. Inf. Model.
Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2015 J jnl
Expert System for Predicting Reaction Conditions: The Michael Reaction Case.
J. Chem. Inf. Model.
Gilles Marcou, João Aires-de-Sousa, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek
2015 J jnl
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds.
J. Comput. Aided Mol. Des.
Pavel Sidorov, Héléna A. Gaspar, Gilles Marcou, Alexandre Varnek, Dragos Horvath
2015 J jnl
Stargate GTM: Bridging Descriptor and Activity Spaces.
J. Chem. Inf. Model.
Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
2014 J jnl
Computational chemogenomics: Is it more than inductive transfer?
J. Comput. Aided Mol. Des.
J. B. Brown, Yasushi Okuno, Gilles Marcou, Alexandre Varnek, Dragos Horvath
2013 J jnl
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors.
J. Chem. Inf. Model.
Dragos Horvath, Gilles Marcou, Alexandre Varnek
2013 J jnl
Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS).
J. Chem. Inf. Model.
Héléna A. Gaspar, Gilles Marcou, Dragos Horvath, Alban Arrault, Sylvain Lozano, Philippe Vayer, Alexandre Varnek
2013 J jnl
In Silico Fragment-Based Drug Discovery: Setup and Validation of a Fragment-to-Lead Computational Protocol Using S4MPLE.
J. Chem. Inf. Model.
Laurent Hoffer, Jean-Paul Renaud, Dragos Horvath
2013 J jnl
S4MPLE - Sampler For Multiple Protein-Ligand Entities: Simultaneous Docking of Several Entities.
J. Chem. Inf. Model.
Laurent Hoffer, Dragos Horvath
2012 J jnl
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches.
J. Chem. Inf. Model.
Aurélie de Luca, Dragos Horvath, Gilles Marcou, Vitaly P. Solov'ev, Alexandre Varnek
2012 J jnl
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms.
J. Chem. Inf. Model.
Christophe Muller, Gilles Marcou, Dragos Horvath, João Aires-de-Sousa, Alexandre Varnek
2011 J jnl
Hill-Climbing search and diversification within an evolutionary approach to protein structure prediction.
BioData Min.
Camelia Chira, Dragos Horvath, D. Dumitrescu
2011 J jnl
Local neighborhood behavior in a combinatorial library context.
J. Comput. Aided Mol. Des.
Dragos Horvath, Christian J. Koch, Gisbert Schneider, Gilles Marcou, Alexandre Varnek
2010 J jnl
A unified approach to the applicability domain problem of QSAR models.
J. Cheminformatics
Dragos Horvath, Gilles Marcou, Alexandre Varnek
2010 — conf
An Evolutionary Model Based on Hill-Climbing Search Operators for Protein Structure Prediction.
EvoBIO
Camelia Chira, Dragos Horvath, Dumitru Dumitrescu
2010 J jnl
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.
J. Chem. Inf. Model.
Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica, Katja Hansen, Timon Schroeter, Klaus-Robert Müller, Lili Xi, Huanxiang Liu, Xiaojun Yao, Tomas Öberg, Farhad Hormozdiari, Phuong Dao, Süleyman Cenk Sahinalp, Roberto Todeschini, Pavel G. Polishchuk, Anatoly G. Artemenko, Victor Kuzmin, Todd M. Martin, Douglas M. Young, Denis Fourches, Eugene N. Muratov, Alexander Tropsha, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Christophe Muller, Alexandre Varnek, Volodymyr V. Prokopenko, Igor V. Tetko
2010 B conf
Simplified chain folding models as metaheuristic benchmark for tuning real protein folding algorithms?
IEEE Congress on Evolutionary Computation
Dragos Horvath, Camelia Chira
2010 J jnl
Single- and Multi-Objective Cooperation for the Flexible Docking Problem.
J. Math. Model. Algorithms
Jean-Charles Boisson, Laetitia Jourdan, El-Ghazali Talbi, Dragos Horvath
2009 B conf
Local vs. global search strategies in evolutionary GRID-based conformational sampling & docking.
IEEE Congress on Evolutionary Computation
Dragos Horvath, Lorraine Brillet, S. Roy, Sébastien Conilleau, Alexandru-Adrian Tantar, Jean-Charles Boisson, Nouredine Melab, El-Ghazali Talbi
2009 J jnl
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models.
J. Chem. Inf. Model.
Dragos Horvath, Gilles Marcou, Alexandre Varnek
2008 J jnl
Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure-Activity Relationships.
J. Chem. Inf. Model.
Fanny Bonachéra, Dragos Horvath
2008 C conf
Parallel multi-objective algorithms for the molecular docking problem.
CIBCB
Jean-Charles Boisson, Laetitia Jourdan, El-Ghazali Talbi, Dragos Horvath
2007 J jnl
A parallel hybrid genetic algorithm for protein structure prediction on the computational grid.
Future Gener. Comput. Syst.
Alexandru-Adrian Tantar, Nouredine Melab, El-Ghazali Talbi, Benjamin Parent, Dragos Horvath
2007 B conf
Grid-based evolutionary strategies applied to the conformational sampling problem.
IEEE Congress on Evolutionary Computation
Benjamin Parent, Alexandru-Adrian Tantar, Nouredine Melab, El-Ghazali Talbi, Dragos Horvath
2007 J jnl
Optimized Evolutionary Strategies in Conformational Sampling.
Soft Comput.
Benjamin Parent, Annemarie M. Kökösy, Dragos Horvath
2007 J jnl
Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?
J. Chem. Inf. Model.
Dragos Horvath, Fanny Bonachéra, Vitaly P. Solov'ev, Cédric Gaudin, Alexandre Varnek
2006 J jnl
Fuzzy Tricentric Pharmacophore Fingerprints, 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes.
J. Chem. Inf. Model.
Fanny Bonachéra, Benjamin Parent, Frédérique Barbosa, Nicolas Froloff, Dragos Horvath
2003 J jnl
Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces-A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics.
J. Chem. Inf. Comput. Sci.
Dragos Horvath, Catherine Jeandenans
2003 J jnl
Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles.
J. Chem. Inf. Comput. Sci.
Dragos Horvath, Catherine Jeandenans
1999 J jnl
Reactivity Prediction Models Applied to the Selection of Novel Candidate Building Blocks for High-Throughput Organic Synthesis of Combinatorial Libraries.
J. Chem. Inf. Comput. Sci.
Mircea Braban, Iuliana Pop, Xavier Willard, Dragos Horvath
1995 J jnl
Molecular Topology, 15. 3D Distance Matrixes and Related Topological Indices.
J. Chem. Inf. Comput. Sci.
Mircea V. Diudea, Dragos Horvath, Ante Graovac