Dragos Horvath

Publication Activity (10 Years)

Years Active: 1995-2023
Publications (10 Years): 23

Top Topics

Virtual Screening

Generative Topographic Mapping

Autoregressive Conditional Heteroscedasticity

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

Giuseppe Lamanna, Pietro Delre, Gilles Marcou, Michele Saviano, Alexandre Varnek, Dragos Horvath, Giuseppe Felice Mangiatordi
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design. J. Chem. Inf. Model. 63 (16) (2023)
Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek
Meta-GTM: Visualization and Analysis of the Chemical Library Space. J. Chem. Inf. Model. 63 (17) (2023)
Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Alexandre Varnek
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case. J. Chem. Inf. Model. 63 (13) (2023)
Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin, Dragos Horvath, Konstantin S. Gavrilenko, Gilles Marcou, Yurii S. Moroz, Oleksandr Oksiuta, Alexandre Varnek
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry. J. Chem. Inf. Model. 62 (9) (2022)
Yuliana Zabolotna, Dmitriy M. Volochnyuk, Sergey V. Ryabukhin, Kostiantyn Gavrylenko, Dragos Horvath, Olga Klimchuk, Oleksandr Oksiuta, Gilles Marcou, Alexandre Varnek
SynthI: A New Open-Source Tool for Synthon-Based Library Design. J. Chem. Inf. Model. 62 (9) (2022)
Yuliana Zabolotna, Fanny Bonachéra, Dragos Horvath, Arkadii I. Lin, Gilles Marcou, Olga Klimchuk, Alexandre Varnek
Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery. J. Chem. Inf. Model. 62 (18) (2022)
Karina Pikalyova, Alexey Orlov, Arkadii I. Lin, Olga A. Tarasova, Gilles Marcou, Dragos Horvath, Vladimir Poroikov, Alexandre Varnek
HIV-1 drug resistance profiling using amino acid sequence space cartography. Bioinform. 38 (8) (2022)
William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou, Igor I. Baskin, Timur I. Madzhidov, Alexandre Varnek
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. 62 (22) (2022)
Yuliana Zabolotna, Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Dmitriy M. Volochnyuk, Alexandre Varnek
Chemography: Searching for Hidden Treasures. J. Chem. Inf. Model. 61 (1) (2021)
Dragos Horvath, Gilles Marcou, Alexandre Varnek
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control. J. Chem. Inf. Model. 60 (12) (2020)
Dragos Horvath, Gilles Marcou, Alexandre Varnek
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry. J. Chem. Inf. Model. 60 (6) (2020)
Arkadii I. Lin, Bernd Beck, Dragos Horvath, Gilles Marcou, Alexandre Varnek
Diversifying chemical libraries with generative topographic mapping. J. Comput. Aided Mol. Des. 34 (7) (2020)
Boris Sattarov, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, Alexandre Varnek
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. J. Chem. Inf. Model. 59 (3) (2019)
Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, Jürgen Bajorath, Alexandre Varnek
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required? J. Chem. Inf. Model. 59 (1) (2019)
Laurent Hoffer, Magali Saez-Ayala, Dragos Horvath, Alexandre Varnek, Xavier Morelli, Philippe Roche
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy. J. Chem. Inf. Model. 59 (4) (2019)
Arkadii I. Lin, Dragos Horvath, Gilles Marcou, Bernd Beck, Alexandre Varnek
Multi-task generative topographic mapping in virtual screening. J. Comput. Aided Mol. Des. 33 (3) (2019)
Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou, Alexandre Varnek, Hanoch Senderowitz, Dragos Horvath
Rescoring of docking poses under Occam's Razor: are there simpler solutions? J. Comput. Aided Mol. Des. 32 (9) (2018)
Pavel Sidorov, Birgit Viira, Elisabeth Davioud-Charvet, Uko Maran, Gilles Marcou, Dragos Horvath, Alexandre Varnek
QSAR modeling and chemical space analysis of antimalarial compounds. J. Comput. Aided Mol. Des. 31 (5) (2017)
Shilva Kayastha, Ryo Kunimoto, Dragos Horvath, Alexandre Varnek, Jürgen Bajorath
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. 31 (11) (2017)
Shilva Kayastha, Dragos Horvath, Erik Gilberg, Michael Gütschow, Jürgen Bajorath, Alexandre Varnek
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps. J. Chem. Inf. Model. 57 (5) (2017)
Gilles Marcou, Dragos Horvath, Alexandre Varnek
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks. J. Chem. Inf. Model. 56 (1) (2016)
Kyrylo Klimenko, Gilles Marcou, Dragos Horvath, Alexandre Varnek
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set. J. Chem. Inf. Model. 56 (8) (2016)
Dragos Horvath, Gilles Marcou, Alexandre Varnek, Shilva Kayastha, Antonio de la Vega de León, Jürgen Bajorath
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression. J. Chem. Inf. Model. 56 (9) (2016)
Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
Stargate GTM: Bridging Descriptor and Activity Spaces. J. Chem. Inf. Model. 55 (11) (2015)
Pavel Sidorov, Héléna A. Gaspar, Gilles Marcou, Alexandre Varnek, Dragos Horvath
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds. J. Comput. Aided Mol. Des. 29 (12) (2015)
Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. J. Chem. Inf. Model. 55 (1) (2015)
Gilles Marcou, João Aires-de-Sousa, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek
Expert System for Predicting Reaction Conditions: The Michael Reaction Case. J. Chem. Inf. Model. 55 (2) (2015)
J. B. Brown, Yasushi Okuno, Gilles Marcou, Alexandre Varnek, Dragos Horvath
Computational chemogenomics: Is it more than inductive transfer? J. Comput. Aided Mol. Des. 28 (6) (2014)
Dragos Horvath, Gilles Marcou, Alexandre Varnek
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors. J. Chem. Inf. Model. 53 (7) (2013)
Héléna A. Gaspar, Gilles Marcou, Dragos Horvath, Alban Arrault, Sylvain Lozano, Philippe Vayer, Alexandre Varnek
Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS). J. Chem. Inf. Model. 53 (12) (2013)
Laurent Hoffer, Dragos Horvath
S4MPLE - Sampler For Multiple Protein-Ligand Entities: Simultaneous Docking of Several Entities. J. Chem. Inf. Model. 53 (1) (2013)
Laurent Hoffer, Jean-Paul Renaud, Dragos Horvath
In Silico Fragment-Based Drug Discovery: Setup and Validation of a Fragment-to-Lead Computational Protocol Using S4MPLE. J. Chem. Inf. Model. 53 (4) (2013)
Aurélie de Luca, Dragos Horvath, Gilles Marcou, Vitaly P. Solov'ev, Alexandre Varnek
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches. J. Chem. Inf. Model. 52 (9) (2012)
Christophe Muller, Gilles Marcou, Dragos Horvath, João Aires-de-Sousa, Alexandre Varnek
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. J. Chem. Inf. Model. 52 (12) (2012)
Dragos Horvath, Christian J. Koch, Gisbert Schneider, Gilles Marcou, Alexandre Varnek
Local neighborhood behavior in a combinatorial library context. J. Comput. Aided Mol. Des. 25 (3) (2011)
Camelia Chira, Dragos Horvath, D. Dumitrescu
Hill-Climbing search and diversification within an evolutionary approach to protein structure prediction. BioData Min. 4 (2011)
Dragos Horvath, Gilles Marcou, Alexandre Varnek
A unified approach to the applicability domain problem of QSAR models. J. Cheminformatics 2 (S-1) (2010)
Dragos Horvath, Camelia Chira
Simplified chain folding models as metaheuristic benchmark for tuning real protein folding algorithms? IEEE Congress on Evolutionary Computation (2010)
Jean-Charles Boisson, Laetitia Jourdan, El-Ghazali Talbi, Dragos Horvath
Single- and Multi-Objective Cooperation for the Flexible Docking Problem. J. Math. Model. Algorithms 9 (2) (2010)
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 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
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50 (12) (2010)
Camelia Chira, Dragos Horvath, Dumitru Dumitrescu
An Evolutionary Model Based on Hill-Climbing Search Operators for Protein Structure Prediction. EvoBIO (2010)
Dragos Horvath, Lorraine Brillet, S. Roy, Sébastien Conilleau, Alexandru-Adrian Tantar, Jean-Charles Boisson, Nouredine Melab, El-Ghazali Talbi
Local vs. global search strategies in evolutionary GRID-based conformational sampling & docking. IEEE Congress on Evolutionary Computation (2009)
Dragos Horvath, Gilles Marcou, Alexandre Varnek
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models. J. Chem. Inf. Model. 49 (7) (2009)
Fanny Bonachéra, Dragos Horvath
Fuzzy Tricentric Pharmacophore Fingerprints. 2. Application of Topological Fuzzy Pharmacophore Triplets in Quantitative Structure-Activity Relationships. J. Chem. Inf. Model. 48 (2) (2008)
Jean-Charles Boisson, Laetitia Jourdan, El-Ghazali Talbi, Dragos Horvath
Parallel multi-objective algorithms for the molecular docking problem. CIBCB (2008)
Benjamin Parent, Alexandru-Adrian Tantar, Nouredine Melab, El-Ghazali Talbi, Dragos Horvath
Grid-based evolutionary strategies applied to the conformational sampling problem. IEEE Congress on Evolutionary Computation (2007)
Benjamin Parent, Annemarie M. Kökösy, Dragos Horvath
Optimized Evolutionary Strategies in Conformational Sampling. Soft Comput. 11 (1) (2007)
Alexandru-Adrian Tantar, Nouredine Melab, El-Ghazali Talbi, Benjamin Parent, Dragos Horvath
A parallel hybrid genetic algorithm for protein structure prediction on the computational grid. Future Gener. Comput. Syst. 23 (3) (2007)
Dragos Horvath, Fanny Bonachéra, Vitaly P. Solov'ev, Cédric Gaudin, Alexandre Varnek
Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take? J. Chem. Inf. Model. 47 (3) (2007)
Fanny Bonachéra, Benjamin Parent, Frédérique Barbosa, Nicolas Froloff, Dragos Horvath
Fuzzy Tricentric Pharmacophore Fingerprints, 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes. J. Chem. Inf. Model. 46 (6) (2006)
Dragos Horvath, Catherine Jeandenans
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. 43 (2) (2003)
Dragos Horvath, Catherine Jeandenans
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. 43 (2) (2003)
Mircea Braban, Iuliana Pop, Xavier Willard, Dragos Horvath
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. 39 (6) (1999)
Mircea V. Diudea, Dragos Horvath, Ante Graovac
Molecular Topology, 15. 3D Distance Matrixes and Related Topological Indices. J. Chem. Inf. Comput. Sci. 35 (1) (1995)