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Dragos Horvath
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2020 – today
- 2024
- [c7]Regina Pikalyova, Tagir Akhmetshin, Dragos Horvath, Alexandre Varnek:
Combinatorial Library Neural Network (CoLiNN) for Combinatorial Library Visualization Without Compound Enumeration. ICANN (10) 2024: 3-14 - [c6]Maxim Shevelev
, Dragos Horvath
De Novo Drug Design - Do We Really Want to Be "Original"? - A Real-world Case Study on Colchicine-Site Tubulin Binders. ICANN (10) 2024: 15-30 - 2023
- [j49]Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath
Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case. J. Chem. Inf. Model. 63(13): 4042-4055 (2023) - [j48]Giuseppe Lamanna
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design. J. Chem. Inf. Model. 63(16): 5107-5119 (2023) - [j47]Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath
Meta-GTM: Visualization and Analysis of the Chemical Library Space. J. Chem. Inf. Model. 63(17): 5571-5582 (2023) - 2022
- [j46]Karina Pikalyova, Alexey Orlov, Arkadii I. Lin
HIV-1 drug resistance profiling using amino acid sequence space cartography. Bioinform. 38(8): 2307-2314 (2022) - [j45]Yuliana Zabolotna
SynthI: A New Open-Source Tool for Synthon-Based Library Design. J. Chem. Inf. Model. 62(9): 2151-2163 (2022) - [j44]Yuliana Zabolotna
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry. J. Chem. Inf. Model. 62(9): 2171-2185 (2022) - [j43]Yuliana Zabolotna
Chemspace Atlas: Multiscale Chemography of Ultralarge Libraries for Drug Discovery. J. Chem. Inf. Model. 62(18): 4537-4548 (2022) - [j42]William Bort, Daniyar Mazitov
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. J. Chem. Inf. Model. 62(22): 5471-5484 (2022) - 2021
- [j41]Yuliana Zabolotna
Chemography: Searching for Hidden Treasures. J. Chem. Inf. Model. 61(1): 179-188 (2021) - 2020
- [j40]Arkadii I. Lin
Diversifying chemical libraries with generative topographic mapping. J. Comput. Aided Mol. Des. 34(7): 805-815 (2020) - [j39]Dragos Horvath
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry. J. Chem. Inf. Model. 60(6): 2951-2965 (2020) - [j38]Dragos Horvath
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control. J. Chem. Inf. Model. 60(12): 6020-6032 (2020)
2010 – 2019
- 2019
- [j37]Arkadii I. Lin
Multi-task generative topographic mapping in virtual screening. J. Comput. Aided Mol. Des. 33(3): 331-343 (2019) - [j36]Iuri Casciuc, Yuliana Zabolotna
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required? J. Chem. Inf. Model. 59(1): 564-572 (2019) - [j35]Boris Sattarov
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. J. Chem. Inf. Model. 59(3): 1182-1196 (2019) - [j34]Laurent Hoffer
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy. J. Chem. Inf. Model. 59(4): 1472-1485 (2019) - 2018
- [j33]Michael Zhenin, Malkeet Singh Bahia, Gilles Marcou
Rescoring of docking poses under Occam's Razor: are there simpler solutions? J. Comput. Aided Mol. Des. 32(9): 877-888 (2018) - 2017
- [j32]Pavel Sidorov
QSAR modeling and chemical space analysis of antimalarial compounds. J. Comput. Aided Mol. Des. 31(5): 441-451 (2017) - [j31]Shilva Kayastha, Ryo Kunimoto
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): 961-977 (2017) - [j30]Shilva Kayastha, Dragos Horvath
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps. J. Chem. Inf. Model. 57(5): 1218-1232 (2017) - 2016
- [j29]Gilles Marcou
Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks. J. Chem. Inf. Model. 56(1): 6-11 (2016) - [j28]Kyrylo Klimenko
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set. J. Chem. Inf. Model. 56(8): 1438-1454 (2016) - [j27]Dragos Horvath, Gilles Marcou
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): 1631-1640 (2016) - 2015
- [j26]Pavel Sidorov
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds. J. Comput. Aided Mol. Des. 29(12): 1087-1108 (2015) - [j25]Héléna A. Gaspar
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. J. Chem. Inf. Model. 55(1): 84-94 (2015) - [j24]Gilles Marcou
Expert System for Predicting Reaction Conditions: The Michael Reaction Case. J. Chem. Inf. Model. 55(2): 239-250 (2015) - [j23]Héléna A. Gaspar
Stargate GTM: Bridging Descriptor and Activity Spaces. J. Chem. Inf. Model. 55(11): 2403-2410 (2015) - 2014
- [j22]J. B. Brown, Yasushi Okuno, Gilles Marcou
Computational chemogenomics: Is it more than inductive transfer? J. Comput. Aided Mol. Des. 28(6): 597-618 (2014) - 2013
- [j21]Laurent Hoffer
S4MPLE - Sampler For Multiple Protein-Ligand Entities: Simultaneous Docking of Several Entities. J. Chem. Inf. Model. 53(1): 88-102 (2013) - [j20]Laurent Hoffer
In Silico Fragment-Based Drug Discovery: Setup and Validation of a Fragment-to-Lead Computational Protocol Using S4MPLE. J. Chem. Inf. Model. 53(4): 836-851 (2013) - [j19]Dragos Horvath, Gilles Marcou
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors. J. Chem. Inf. Model. 53(7): 1543-1562 (2013) - [j18]Héléna A. Gaspar
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): 3318-3325 (2013) - 2012
- [j17]Aurélie de Luca, Dragos Horvath, Gilles Marcou
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches. J. Chem. Inf. Model. 52(9): 2325-2338 (2012) - [j16]Christophe Muller
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms. J. Chem. Inf. Model. 52(12): 3116-3122 (2012) - 2011
- [j15]Camelia Chira
Hill-Climbing search and diversification within an evolutionary approach to protein structure prediction. BioData Min. 4: 23 (2011) - [j14]Dragos Horvath, Christian J. Koch, Gisbert Schneider
Local neighborhood behavior in a combinatorial library context. J. Comput. Aided Mol. Des. 25(3): 237-252 (2011) - 2010
- [j13]Dragos Horvath, Gilles Marcou, Alexandre Varnek:
A unified approach to the applicability domain problem of QSAR models. J. Cheminformatics 2(S-1): 6 (2010) - [j12]Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Artem Cherkasov, Jiazhong Li, Paola Gramatica
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set. J. Chem. Inf. Model. 50(12): 2094-2111 (2010) - [j11]Jean-Charles Boisson, Laetitia Jourdan
Single- and Multi-Objective Cooperation for the Flexible Docking Problem. J. Math. Model. Algorithms 9(2): 195-208 (2010) - [c5]Dragos Horvath, Camelia Chira
Simplified chain folding models as metaheuristic benchmark for tuning real protein folding algorithms? IEEE Congress on Evolutionary Computation 2010: 1-8 - [c4]Camelia Chira, Dragos Horvath, Dumitru Dumitrescu:
An Evolutionary Model Based on Hill-Climbing Search Operators for Protein Structure Prediction. EvoBIO 2010: 38-49
2000 – 2009
- 2009
- [j10]Dragos Horvath, Gilles Marcou
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models. J. Chem. Inf. Model. 49(7): 1762-1776 (2009) - [c3]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: 247-254 - 2008
- [j9]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): 409-425 (2008) - [c2]Jean-Charles Boisson, Laetitia Jourdan
Parallel multi-objective algorithms for the molecular docking problem. CIBCB 2008: 187-194 - 2007
- [j8]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): 398-409 (2007) - [j7]Dragos Horvath, Fanny Bonachéra, Vitaly P. Solov'ev
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): 927-939 (2007) - [j6]Benjamin Parent, Annemarie M. Kökösy, Dragos Horvath:
Optimized Evolutionary Strategies in Conformational Sampling. Soft Comput. 11(1): 63-79 (2007) - [c1]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: 291-296 - 2006
- [j5]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): 2457-2477 (2006) - 2003
- [j4]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): 680-690 (2003) - [j3]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): 691-698 (2003)
1990 – 1999
- 1999
- [j2]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): 1119-1127 (1999) - 1995
- [j1]Mircea V. Diudea, Dragos Horvath, Ante Graovac:
Molecular Topology, 15. 3D Distance Matrixes and Related Topological Indices. J. Chem. Inf. Comput. Sci. 35(1): 129-135 (1995)
Coauthor Index
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