Alexandre Varnek
Orcid: 0000-0003-1886-925X
According to our database1,
Alexandre Varnek
authored at least 76 papers
between 1995 and 2023.
Collaborative distances:
Collaborative distances:
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Bibliography
2023
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts.
J. Chem. Inf. Model., November, 2023
J. Chem. Inf. Model., September, 2023
GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design.
J. Chem. Inf. Model., August, 2023
J. Chem. Inf. Model., July, 2023
2022
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry.
J. Chem. Inf. Model., 2022
J. Chem. Inf. Model., 2022
J. Chem. Inf. Model., 2022
CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data.
J. Chem. Inf. Model., 2022
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.
J. Chem. Inf. Model., 2022
HyFactor: A Novel Open-Source, Graph-Based Architecture for Chemical Structure Generation.
J. Chem. Inf. Model., 2022
J. Cheminformatics, 2022
Bioinform., 2022
2021
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach.
J. Chem. Inf. Model., 2021
Combined Graph/Relational Database Management System for Calculated Chemical Reaction Pathway Data.
J. Chem. Inf. Model., 2021
2020
Trustworthiness, the Key to Grid-Based Map-Driven Predictive Model Enhancement and Applicability Domain Control.
J. Chem. Inf. Model., 2020
"Big Data" Fast Chemoinformatics Model to Predict Generalized Born Radius and Solvent Accessibility as a Function of Geometry.
J. Chem. Inf. Model., 2020
J. Comput. Aided Mol. Des., 2020
2019
Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules.
J. Chem. Inf. Model., 2019
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping.
J. Chem. Inf. Model., 2019
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing.
J. Chem. Inf. Model., 2019
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy.
J. Chem. Inf. Model., 2019
J. Chem. Inf. Model., 2019
J. Comput. Aided Mol. Des., 2019
2018
J. Comput. Aided Mol. Des., 2018
J. Comput. Aided Mol. Des., 2018
2017
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps.
J. Chem. Inf. Model., 2017
J. Comput. Aided Mol. Des., 2017
Structure-reactivity modeling using mixture-based representation of chemical reactions.
J. Comput. Aided Mol. Des., 2017
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., 2017
J. Comput. Aided Mol. Des., 2017
2016
Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis.
J. Chem. Inf. Model., 2016
J. Chem. Inf. Model., 2016
Automatized Assessment of Protective Group Reactivity: A Step Toward Big Reaction Data Analysis.
J. Chem. Inf. Model., 2016
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set.
J. Chem. Inf. Model., 2016
Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression.
J. Chem. Inf. Model., 2016
2015
J. Chem. Inf. Model., 2015
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge.
J. Chem. Inf. Model., 2015
J. Comput. Aided Mol. Des., 2015
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds.
J. Comput. Aided Mol. Des., 2015
2014
QSPR ensemble modelling of the 1: 1 and 1: 2 complexation of Co2+, Ni2+, and Cu2+ with organic ligands: relationships between stability constants.
J. Comput. Aided Mol. Des., 2014
J. Comput. Aided Mol. Des., 2014
2013
Do Not Hesitate to Use Tversky - and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors.
J. Chem. Inf. Model., 2013
Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS).
J. Chem. Inf. Model., 2013
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints.
J. Chem. Inf. Model., 2013
J. Comput. Aided Mol. Des., 2013
2012
Machine Learning Methods for Property Prediction in Chemoinformatics: <i>Quo Vadis</i>?
J. Chem. Inf. Model., 2012
Models for Identification of Erroneous Atom-to-Atom Mapping of Reactions Performed by Automated Algorithms.
J. Chem. Inf. Model., 2012
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches.
J. Chem. Inf. Model., 2012
2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics, 2011
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des., 2011
J. Comput. Aided Mol. Des., 2011
A Representation to Apply Usual Data Mining Techniques to Chemical reactions - Illustration on the Rate Constant of S<sub>N</sub>2 reactions in water.
Int. J. Artif. Intell. Tools, 2011
2010
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.
J. Chem. Inf. Model., 2010
Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset.
J. Cheminformatics, 2010
J. Cheminformatics, 2010
Proceedings of the Trends in Applied Intelligent Systems, 2010
2009
Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients.
J. Chem. Inf. Model., 2009
Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models.
J. Chem. Inf. Model., 2009
2008
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis.
J. Chem. Inf. Model., 2008
Critical Assessment of QSAR Models of Environmental Toxicity against <i>Tetrahymena pyriformis: </i> Focusing on Applicability Domain and Overfitting by Variable Selection.
J. Chem. Inf. Model., 2008
2007
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points?
J. Chem. Inf. Model., 2007
Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?
J. Chem. Inf. Model., 2007
2006
Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores.
J. Chem. Inf. Model., 2006
2005
Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures.
J. Comput. Aided Mol. Des., 2005
2004
"In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests.
J. Chem. Inf. Model., 2004
Quantitative Structure-Property Relationship Modeling of <i>beta</i>-Cyclodextrin Complexation Free Energies.
J. Chem. Inf. Model., 2004
2003
Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure-Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method.
J. Chem. Inf. Comput. Sci., 2003
2002
Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method.
J. Chem. Inf. Comput. Sci., 2002
2000
J. Chem. Inf. Comput. Sci., 2000
1998
van der Waals host-guest complexes: Can one predict complexation selectivity of neutral guests by a cryptophane? MD-FEP studies in gas phase and chloroform solution.
J. Comput. Chem., 1998
1996
A fast and Space-Efficient boundary element method for computing electrostatic and hydration effects in large molecules.
J. Comput. Chem., 1996
Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface.
J. Comput. Chem., 1996
1995
An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations.
J. Comput. Chem., 1995