Dragos Horvath

发表

QSPR modelling -a valuable support in HTS quality control

Fiorella Ruggiu, Patrick Gizzi, Jean-Luc Galzi, 2014 .

QSAR Strategy and Experimental Validation for the Development of a GPCR Focused Library

Dragos Horvath, Rafael Gozalbes, Catherine Rolland, 2005 .

Diversifying chemical libraries with generative topographic mapping

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2019, Journal of Computer-Aided Molecular Design.

CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy

Dragos Horvath, Alexandre Varnek, Philippe Roche, 2019, J. Chem. Inf. Model..

Kernel Target Alignment Parameter: A New Modelability Measure for Regression Tasks

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2016, J. Chem. Inf. Model..

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, Journal of Computer-Aided Molecular Design.

QSAR modeling and chemical space analysis of antimalarial compounds

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2017, Journal of Computer-Aided Molecular Design.

Generative Topographic Mapping of Conformational Space

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2017, Molecular informatics.

"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry

Dragos Horvath, Alexandre Varnek, Gilles Gérard Marcou, 2020, J. Chem. Inf. Model..

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

Dragos Horvath, Gilles Marcou, Christophe Muller, 2012, J. Chem. Inf. Model..

Parallel multi-objective algorithms for the molecular docking problem

El-Ghazali Talbi, Laetitia Vermeulen-Jourdan, Dragos Horvath, 2008, 2008 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology.

Local versus global search strategies in evolutionary grid-based conformational and docking

El-Ghazali Talbi, Nouredine Melab, Dragos Horvath, 2009, CEC 2009.

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, J. Chem. Inf. Model..

Expert System for Predicting Reaction Conditions: The Michael Reaction Case

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, J. Chem. Inf. Model..

Transductive Ridge Regression in Structure‐activity Modeling

Nicolas Lachiche, Dragos Horvath, Gilles Marcou, 2018, Molecular informatics.

Generative Topographic Mapping Approach to Chemical Space Analysis

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2017 .

Fragment-based drug design: computational & experimental state of the art.

Dragos Horvath, Laurent Hoffer, Jean-Paul Renaud, 2011, Combinatorial chemistry & high throughput screening.

De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping

Dragos Horvath, Gilles Marcou, Igor I Baskin, 2019, J. Chem. Inf. Model..

Benchmarking Machine‐Learning Methods

Igor I. Baskin, Dragos Horvath, Gilles Marcou, 2017 .

Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?

Jürgen Bajorath, Dragos Horvath, Gilles Marcou, 2018, J. Chem. Inf. Model..

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Molecular informatics.

Generative Topographic Mapping of the Docking Conformational Space

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2019, Molecules.

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Molecular informatics.

Predicting ADME properties and side effects: the BioPrint approach.

Dragos Horvath, Frédérique Barbosa, Boryeu Mao, 2003, Current opinion in drug discovery & development.

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2018, Molecular informatics.

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

Dragos Horvath, Gilles Marcou, Camelia Chira, 2015, Molecules.

TRANSDUCTION LEARNING IN QSAR: AN EFFICIENT WAY TO BUILD THE MODELS ON SMALL DATA SETS

Dragos Horvath, G Marcou, A. Varnek, 2017 .

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

Alban Arrault, Philippe Vayer, Dragos Horvath, 2013, J. Chem. Inf. Model..

Bagging and Boosting of Classification Models

Igor I. Baskin, Dragos Horvath, Gilles Marcou, 2017 .

Chapter 16. Bagging and Boosting of Regression Models

Igor I. Baskin, Dragos Horvath, A. Varnek, 2017 .

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Molecular informatics.

Verfahren zum virtuellen Wiederauffinden von Analogen von Bleiverbindungen durch Erzeugen von potentiellen Bibliotheken

Dragos Horvath, 1997 .

Bagging and Boosting of Regression Models

Igor I. Baskin, Dragos Horvath, Gilles Marcou, 2017 .

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, Journal of chemical information and modeling.

Strengths and Limitations of Pharmacophore‐Based Virtual Screening

Dragos Horvath, Frédérique Barbosa, Boryeu Mao, 2005 .

Chemography: Searching for Hidden Treasures

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2020, J. Chem. Inf. Model..

SynthI: A New Open-Source Tool for Synthon-Based Library Design

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2021, J. Chem. Inf. Model..

Exploration of the Chemical Space of DNA‐encoded Libraries

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2021, Molecular informatics.

A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2021, J. Chem. Inf. Model..

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

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2018, ChemMedChem.

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

Marta Glavatskikh, Dragos Horvath, Gilles Marcou, 2016, Molecular informatics.

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

Alban Arrault, Philippe Vayer, Dragos Horvath, 2012, Molecular informatics.

ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016 .

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

Monitoring of the Conformational Space of Dipeptides by Generative Topographic Mapping

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2018, Molecular informatics.

Using self-organizing maps to accelerate similarity search.

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2012, Bioorganic & medicinal chemistry.

Pharmacophore-based virtual screening.

Dragos Horvath, D. Horvath, 2011, Methods in molecular biology.

Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions.

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, Chemistry.

Prediction of drug induced liver injury using molecular and biological descriptors.

Dragos Horvath, Gilles Marcou, Alexandre Varnek, 2015, Combinatorial chemistry & high throughput screening.

Dragos Horvath, Frédérique Barbosa, D. Horvath, 2004, Current topics in medicinal chemistry.

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

Fiorella Ruggiu, Dragos Horvath, Gilles Marcou, 2014, Molecular informatics.

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

Dragos Horvath, Rafael Gozalbes, Eric Nicolaï, 2009, ChemMedChem.

Combinatorial chemistry: A rational approach to chemical diversity

Dragos Horvath, Benoit Deprez, D. Horvath, 1996 .

Quantitative structure-property relationship modeling: a valuable support in high-throughput screening quality control.

Fiorella Ruggiu, Patrick Gizzi, Jacques Haiech, 2014, Analytical chemistry.

Combinatorial chemistry: A rational approach to chemical diversity

Dragos Horvath, Benoit Deprez, D. Horvath, 1996 .

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016, Environmental health perspectives.

Molecular Topology, 15. 3D Distance Matrixes and Related Topological Indices

Ante Graovac, Dragos Horvath, Dragos Horvath, 1995, Journal of chemical information and computer sciences.

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

Dragos Horvath, Gilles Marcou, Jordi Mestres, 2014, ChemMedChem.

Pros and cons of virtual screening based on public "Big Data": In silico mining for new bromodomain inhibitors.

Jürgen Bajorath, Dragos Horvath, Alexandre Varnek, 2019, European journal of medicinal chemistry.